MMsINC Database Search


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MMsINC code: MMs01017963

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C(NCc1ncccc1)CCC(=O)n1ncc2cc(ccc12)C

InChI:

InChI=1/C18H18N4O2/c1-13-5-6-16-14(10-13)11-21-22(16)18(24)8-7-17(23)20-12-15-4-2-3-9-19-15/h2-6,9-11H,7-8,12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8243 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.02193	SlogP: 2.74292	Reactive groups: 0

Topological Properties
Globularity: 0.0202413	Sterimol/B1: 3.08925	Sterimol/B2: 3.41833	Sterimol/B3: 3.79021
Sterimol/B4: 5.86593	Sterimol/L: 20.5397

Surface and Volume Properties
Accessible surface: 607.725	Positive charged surface: 401.355	Negative charged surface: 200.741	Volume: 310.625
Hydrophobic surface: 500.813	Hydrophilic surface: 106.912

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: no related molecules available.