MMsINC Database Search


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

COMGENEX-ZINC04490502

MMsINC code: MMs01141787

Type: Ionized
Formula: C₂₃H₃₀N₃O₂+

SMILES:

o1c2cc(n(c2cc1)CC1CCC1)C(=O)N(Cc1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C23H29N3O2/c1-24(2)12-13-25(16-18-7-4-3-5-8-18)23(27)21-15-22-20(11-14-28-22)26(21)17-19-9-6-10-19/h3-5,7-8,11,14-15,19H,6,9-10,12-13,16-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3307 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -4.11463	SlogP: 3.3541	Reactive groups: 0

Topological Properties
Globularity: 0.295293	Sterimol/B1: 2.3484	Sterimol/B2: 3.10428	Sterimol/B3: 7.13302
Sterimol/B4: 9.01733	Sterimol/L: 14.4608

Surface and Volume Properties
Accessible surface: 627.201	Positive charged surface: 350.126	Negative charged surface: 164.471	Volume: 400.75
Hydrophobic surface: 525.011	Hydrophilic surface: 102.19

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01141786
COMGENEX-ZINC04490502