MMsINC Database Search


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MMsINC code: MMs00940564

Type: Neutral
Formula: C₂₆H₂₇N₃O

SMILES:

O=C(Nc1ccc(cc1)CC)N(Cc1ccccc1)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C26H27N3O/c1-3-20-13-15-23(16-14-20)27-26(30)29(17-21-9-5-4-6-10-21)19-22-18-28(2)25-12-8-7-11-24(22)25/h4-16,18H,3,17,19H2,1-2H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8045 kcal/mol

Physical Properties
Molecular Weight: 397.522 g/mol	logS: -6.03105	SlogP: 6.86697	Reactive groups: 0

Topological Properties
Globularity: 0.0870777	Sterimol/B1: 3.88409	Sterimol/B2: 3.99016	Sterimol/B3: 5.17482
Sterimol/B4: 9.01321	Sterimol/L: 18.3018

Surface and Volume Properties
Accessible surface: 710.12	Positive charged surface: 439.76	Negative charged surface: 265.981	Volume: 414.5
Hydrophobic surface: 641.345	Hydrophilic surface: 68.775

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