MMsINC Database Search


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MMsINC code: MMs00920633

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O(C)c1ccc(Nc2n3C=C(C=Cc3nc2-c2c3c([nH]c2)cccc3)C)cc1

InChI:

InChI=1/C23H20N4O/c1-15-7-12-21-26-22(19-13-24-20-6-4-3-5-18(19)20)23(27(21)14-15)25-16-8-10-17(28-2)11-9-16/h3-14,24-25H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.976 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -5.29971	SlogP: 5.6712	Reactive groups: 0

Topological Properties
Globularity: 0.145524	Sterimol/B1: 2.78267	Sterimol/B2: 3.90936	Sterimol/B3: 4.57501
Sterimol/B4: 9.88588	Sterimol/L: 15.3129

Surface and Volume Properties
Accessible surface: 648.195	Positive charged surface: 391.823	Negative charged surface: 244.518	Volume: 361.75
Hydrophobic surface: 568.84	Hydrophilic surface: 79.355

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.