MMsINC Database Search


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MMsINC code: MMs03703858

Type: Neutral
Formula: C₂₇H₂₃N₃O₂

SMILES:

O=C1N(Cc2c1cccc2)CC(=O)N(Cc1ccccc1)Cc1nc2c(cc1)cccc2

InChI:

InChI=1/C27H23N3O2/c31-26(19-30-17-22-11-4-6-12-24(22)27(30)32)29(16-20-8-2-1-3-9-20)18-23-15-14-21-10-5-7-13-25(21)28-23/h1-15H,16-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.964 kcal/mol

Physical Properties
Molecular Weight: 421.5 g/mol	logS: -5.89126	SlogP: 5.2188	Reactive groups: 0

Topological Properties
Globularity: 0.0719867	Sterimol/B1: 2.50717	Sterimol/B2: 3.58314	Sterimol/B3: 3.86575
Sterimol/B4: 12.0011	Sterimol/L: 18.042

Surface and Volume Properties
Accessible surface: 711.658	Positive charged surface: 409.317	Negative charged surface: 296.805	Volume: 413.625
Hydrophobic surface: 626.867	Hydrophilic surface: 84.791

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

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Ions/Tautomers related molecules: no related molecules available.