MMsINC Database Search


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MMsINC code: MMs02296580

Type: Ionized
Formula: C₂₇H₂₉N₂O₃+

SMILES:

O1CC[NH+](CC1)CCn1c2c(cccc2)c(C(=O)c2c3c(cc(OC)cc3)ccc2)c1C

InChI:

InChI=1/C27H28N2O3/c1-19-26(27(30)23-8-5-6-20-18-21(31-2)10-11-22(20)23)24-7-3-4-9-25(24)29(19)13-12-28-14-16-32-17-15-28/h3-11,18H,12-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.792 kcal/mol

Physical Properties
Molecular Weight: 429.54 g/mol	logS: -6.04823	SlogP: 3.52402	Reactive groups: 0

Topological Properties
Globularity: 0.0772936	Sterimol/B1: 2.25688	Sterimol/B2: 4.48635	Sterimol/B3: 4.68934
Sterimol/B4: 7.9441	Sterimol/L: 20.955

Surface and Volume Properties
Accessible surface: 724.67	Positive charged surface: 503.267	Negative charged surface: 210.789	Volume: 437.375
Hydrophobic surface: 655.942	Hydrophilic surface: 68.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02296579
NCID-ZINC01658769