MMsINC Database Search


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MMsINC code: MMs01602741

Type: Neutral
Formula: C₂₇H₂₁N₃O

SMILES:

O=C(N(Cc1ccccc1)Cc1ccccc1)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C27H21N3O/c31-27(22-14-9-17-25-26(22)29-24-16-8-7-15-23(24)28-25)30(18-20-10-3-1-4-11-20)19-21-12-5-2-6-13-21/h1-17H,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.114 kcal/mol

Physical Properties
Molecular Weight: 403.485 g/mol	logS: -6.0755	SlogP: 6.1584	Reactive groups: 0

Topological Properties
Globularity: 0.0589099	Sterimol/B1: 2.42563	Sterimol/B2: 2.83073	Sterimol/B3: 4.46945
Sterimol/B4: 10.8338	Sterimol/L: 17.7081

Surface and Volume Properties
Accessible surface: 666.15	Positive charged surface: 366.368	Negative charged surface: 299.782	Volume: 398.375
Hydrophobic surface: 585.636	Hydrophilic surface: 80.514

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.