MMsINC Database Search


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MMsINC code: MMs01008894

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C1N(C(Nc2ccccc2C)c2c1cccc2)c1ncccc1

InChI:

InChI=1/C20H17N3O/c1-14-8-2-5-11-17(14)22-19-15-9-3-4-10-16(15)20(24)23(19)18-12-6-7-13-21-18/h2-13,19,22H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6031 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.0564	SlogP: 4.25662	Reactive groups: 0

Topological Properties
Globularity: 0.190218	Sterimol/B1: 1.969	Sterimol/B2: 2.67553	Sterimol/B3: 6.69708
Sterimol/B4: 8.63943	Sterimol/L: 13.5026

Surface and Volume Properties
Accessible surface: 547.27	Positive charged surface: 324.214	Negative charged surface: 223.057	Volume: 308.375
Hydrophobic surface: 491.119	Hydrophilic surface: 56.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.