MMsINC Database Search


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MMsINC code: MMs01812880

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccncc1)Cc1cccnc1)cc(cc2)C

InChI:

InChI=1/C23H20N4O2/c1-16-4-5-21-19(11-16)12-20(22(28)26-21)15-27(14-17-3-2-8-25-13-17)23(29)18-6-9-24-10-7-18/h2-13H,14-15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.585 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -3.7848	SlogP: 3.72952	Reactive groups: 0

Topological Properties
Globularity: 0.0820821	Sterimol/B1: 2.70625	Sterimol/B2: 4.79686	Sterimol/B3: 6.31459
Sterimol/B4: 6.33803	Sterimol/L: 16.82

Surface and Volume Properties
Accessible surface: 627.473	Positive charged surface: 418.09	Negative charged surface: 209.383	Volume: 368.25
Hydrophobic surface: 509.047	Hydrophilic surface: 118.426

Pharmacophoric Properties
Hydrogen bond donors: 1	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.