MMsINC Database Search


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MMsINC code: MMs02094005

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O(c1ccc(Nc2nccc(N(C)C)c2C#N)cc1)c1ccccc1

InChI:

InChI=1/C20H18N4O/c1-24(2)19-12-13-22-20(18(19)14-21)23-15-8-10-17(11-9-15)25-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.177 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -4.11937	SlogP: 4.55518	Reactive groups: 0

Topological Properties
Globularity: 0.0507724	Sterimol/B1: 2.41138	Sterimol/B2: 3.11419	Sterimol/B3: 4.90826
Sterimol/B4: 6.12455	Sterimol/L: 18.3504

Surface and Volume Properties
Accessible surface: 611.214	Positive charged surface: 407.383	Negative charged surface: 203.83	Volume: 328.25
Hydrophobic surface: 525.199	Hydrophilic surface: 86.015

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

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Ions/Tautomers related molecules: no related molecules available.