MMsINC Database Search


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MMsINC code: MMs01176712

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(N(Cc1ncccc1)CCc1ccccc1)c1cc2nccnc2cc1

InChI:

InChI=1/C23H20N4O/c28-23(19-9-10-21-22(16-19)26-14-13-25-21)27(17-20-8-4-5-12-24-20)15-11-18-6-2-1-3-7-18/h1-10,12-14,16H,11,15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.657 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -3.21627	SlogP: 4.17627	Reactive groups: 0

Topological Properties
Globularity: 0.106505	Sterimol/B1: 2.31826	Sterimol/B2: 3.04458	Sterimol/B3: 4.59137
Sterimol/B4: 11.7032	Sterimol/L: 15.2857

Surface and Volume Properties
Accessible surface: 619.32	Positive charged surface: 402.203	Negative charged surface: 217.117	Volume: 359.75
Hydrophobic surface: 541.735	Hydrophilic surface: 77.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.