MMsINC Database Search


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MMsINC code: MMs00132710

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C(Nc1ccccc1CC)CCn1nnc2c1cccc2

InChI:

InChI=1/C17H18N4O/c1-2-13-7-3-4-8-14(13)18-17(22)11-12-21-16-10-6-5-9-15(16)19-20-21/h3-10H,2,11-12H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8825 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -3.60471	SlogP: 3.28887	Reactive groups: 0

Topological Properties
Globularity: 0.0731043	Sterimol/B1: 2.53479	Sterimol/B2: 2.70888	Sterimol/B3: 5.32565
Sterimol/B4: 7.14385	Sterimol/L: 16.5217

Surface and Volume Properties
Accessible surface: 557.955	Positive charged surface: 315.868	Negative charged surface: 242.086	Volume: 291.5
Hydrophobic surface: 445.305	Hydrophilic surface: 112.65

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: no related molecules available.