MMsINC Database Search


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MMsINC code: MMs01785092

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O(C)c1cc2c3N=CN(CCc4c5c([nH]c4)cccc5)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C21H18N4O2/c1-27-14-6-7-18-16(10-14)19-20(24-18)21(26)25(12-23-19)9-8-13-11-22-17-5-3-2-4-15(13)17/h2-7,10-12,22,24H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1764 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -4.59421	SlogP: 4.01607	Reactive groups: 0

Topological Properties
Globularity: 0.0105366	Sterimol/B1: 2.40197	Sterimol/B2: 3.15566	Sterimol/B3: 4.21884
Sterimol/B4: 5.24986	Sterimol/L: 20.586

Surface and Volume Properties
Accessible surface: 620.259	Positive charged surface: 396.217	Negative charged surface: 212.698	Volume: 338.375
Hydrophobic surface: 468.792	Hydrophilic surface: 151.467

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.