MMsINC Database Search


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MMsINC code: MMs01060934

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=C1N(C=Cc2nc(C)c(cc12)C(=O)Nc1ccc(cc1)C)Cc1cccnc1

InChI:

InChI=1/C23H20N4O2/c1-15-5-7-18(8-6-15)26-22(28)19-12-20-21(25-16(19)2)9-11-27(23(20)29)14-17-4-3-10-24-13-17/h3-13H,14H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.318 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -3.98183	SlogP: 4.23884	Reactive groups: 0

Topological Properties
Globularity: 0.0362361	Sterimol/B1: 3.73144	Sterimol/B2: 3.82225	Sterimol/B3: 4.00303
Sterimol/B4: 7.74212	Sterimol/L: 19.1567

Surface and Volume Properties
Accessible surface: 659.8	Positive charged surface: 416.766	Negative charged surface: 243.034	Volume: 370.125
Hydrophobic surface: 565.623	Hydrophilic surface: 94.177

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.