MMsINC Database Search


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MMsINC code: MMs00832158

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C(N1CCN(CC1)c1nc2c(cc1)cccc2)c1cccnc1

InChI:

InChI=1/C19H18N4O/c24-19(16-5-3-9-20-14-16)23-12-10-22(11-13-23)18-8-7-15-4-1-2-6-17(15)21-18/h1-9,14H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.031 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -2.93727	SlogP: 2.5922	Reactive groups: 0

Topological Properties
Globularity: 0.069388	Sterimol/B1: 3.13209	Sterimol/B2: 4.29381	Sterimol/B3: 4.45029
Sterimol/B4: 4.97995	Sterimol/L: 17.434

Surface and Volume Properties
Accessible surface: 566.756	Positive charged surface: 375.089	Negative charged surface: 186.26	Volume: 307.75
Hydrophobic surface: 488.646	Hydrophilic surface: 78.11

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.