MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

PUBCHEM-ZINC05139137

MMsINC code: MMs03211135

Type: Ionized
Formula: C₂₇H₃₆N₃O₂+

SMILES:

Oc1cc2c(n(CCCC)c(C)c2C(=O)NC2CC[NH+](CC2)CCc2ccccc2)cc1

InChI:

InChI=1/C27H35N3O2/c1-3-4-15-30-20(2)26(24-19-23(31)10-11-25(24)30)27(32)28-22-13-17-29(18-14-22)16-12-21-8-6-5-7-9-21/h5-11,19,22,31H,3-4,12-18H2,1-2H3,(H,28,32)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2388 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 434.604 g/mol	logS: -4.96581	SlogP: 3.74159	Reactive groups: 0

Topological Properties
Globularity: 0.0477235	Sterimol/B1: 2.15372	Sterimol/B2: 2.38028	Sterimol/B3: 6.0278
Sterimol/B4: 10.4604	Sterimol/L: 22.2435

Surface and Volume Properties
Accessible surface: 791.55	Positive charged surface: 538.47	Negative charged surface: 247.676	Volume: 458.25
Hydrophobic surface: 662.655	Hydrophilic surface: 128.895

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03211134
PUBCHEM-ZINC05139137