MMsINC Database Search


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MMsINC code: MMs01005147

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(CN1CCN(CC1)c1ncccc1)c1cc2CCNc2cc1

InChI:

InChI=1/C19H22N4O/c24-18(16-4-5-17-15(13-16)6-8-20-17)14-22-9-11-23(12-10-22)19-3-1-2-7-21-19/h1-5,7,13,20H,6,8-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.922 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -2.49172	SlogP: 2.05447	Reactive groups: 0

Topological Properties
Globularity: 0.0278635	Sterimol/B1: 2.55627	Sterimol/B2: 2.57494	Sterimol/B3: 3.95829
Sterimol/B4: 5.61491	Sterimol/L: 19.6632

Surface and Volume Properties
Accessible surface: 593.837	Positive charged surface: 451.989	Negative charged surface: 141.848	Volume: 319
Hydrophobic surface: 502.811	Hydrophilic surface: 91.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01005148
CHEMDIV-ZINC06737057