MMsINC Database Search


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MMsINC code: MMs02285021

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C1c2c3c(ncnc3ccc2NCCN(C)C)-c2c1cccc2

InChI:

InChI=1/C19H18N4O/c1-23(2)10-9-20-15-8-7-14-16-17(15)19(24)13-6-4-3-5-12(13)18(16)22-11-21-14/h3-8,11,20H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9604 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.65126	SlogP: 2.8147	Reactive groups: 0

Topological Properties
Globularity: 0.0219429	Sterimol/B1: 2.48271	Sterimol/B2: 3.8697	Sterimol/B3: 4.39942
Sterimol/B4: 7.0456	Sterimol/L: 16.4127

Surface and Volume Properties
Accessible surface: 555.526	Positive charged surface: 400.686	Negative charged surface: 143.809	Volume: 306.25
Hydrophobic surface: 447.313	Hydrophilic surface: 108.213

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

MMs02285022
NCID-ZINC01643609