MMsINC Database Search


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MMsINC code: MMs01060937

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=C1N(C=Cc2nc(C)c(cc12)C(=O)NCc1ccccc1)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6161 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -3.45195	SlogP: 3.87452	Reactive groups: 0

Topological Properties
Globularity: 0.0775054	Sterimol/B1: 2.402	Sterimol/B2: 3.27045	Sterimol/B3: 4.76609
Sterimol/B4: 10.2638	Sterimol/L: 16.3015

Surface and Volume Properties
Accessible surface: 662.347	Positive charged surface: 422.106	Negative charged surface: 240.24	Volume: 370.125
Hydrophobic surface: 560.186	Hydrophilic surface: 102.161

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.