MMsINC Database Search


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MMsINC code: MMs00804098

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C1CN(CCc2c3c([nH]c2)cccc3)C(N)=C1c1ccccc1

InChI:

InChI=1/C20H19N3O/c21-20-19(14-6-2-1-3-7-14)18(24)13-23(20)11-10-15-12-22-17-9-5-4-8-16(15)17/h1-9,12,22H,10-11,13,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8406 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.18407	SlogP: 2.92257	Reactive groups: 1

Topological Properties
Globularity: 0.039903	Sterimol/B1: 3.2459	Sterimol/B2: 3.46081	Sterimol/B3: 3.5459
Sterimol/B4: 6.34472	Sterimol/L: 17.2102

Surface and Volume Properties
Accessible surface: 575.964	Positive charged surface: 347.632	Negative charged surface: 223.881	Volume: 318.375
Hydrophobic surface: 436.156	Hydrophilic surface: 139.808

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.