MMsINC Database Search


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MMsINC code: MMs01884965

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

o1c2c(nc1/C(=C/c1ccc(N(CC)CC)cc1)/C(=O)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C27H26N2O2/c1-4-29(5-2)22-16-12-20(13-17-22)18-23(26(30)21-14-10-19(3)11-15-21)27-28-24-8-6-7-9-25(24)31-27/h6-18H,4-5H2,1-3H3/b23-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.13 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -7.25858	SlogP: 6.40592	Reactive groups: 1

Topological Properties
Globularity: 0.0568329	Sterimol/B1: 2.01505	Sterimol/B2: 5.67277	Sterimol/B3: 6.22987
Sterimol/B4: 6.79753	Sterimol/L: 18.4189

Surface and Volume Properties
Accessible surface: 716.224	Positive charged surface: 437.619	Negative charged surface: 278.605	Volume: 418
Hydrophobic surface: 598.914	Hydrophilic surface: 117.31

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

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

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Ions/Tautomers related molecules: no related molecules available.