MMsINC Database Search


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MMsINC code: MMs00840552

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C1C=C(N(c2c1cc(NC(=O)c1nccnc1)cc2)CCC)C

InChI:

InChI=1/C18H18N4O2/c1-3-8-22-12(2)9-17(23)14-10-13(4-5-16(14)22)21-18(24)15-11-19-6-7-20-15/h4-7,9-11H,3,8H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.743 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -2.48038	SlogP: 3.0454	Reactive groups: 1

Topological Properties
Globularity: 0.0203225	Sterimol/B1: 2.19303	Sterimol/B2: 2.53139	Sterimol/B3: 3.02105
Sterimol/B4: 7.65254	Sterimol/L: 17.6864

Surface and Volume Properties
Accessible surface: 561.382	Positive charged surface: 385.617	Negative charged surface: 175.765	Volume: 307.25
Hydrophobic surface: 415.033	Hydrophilic surface: 146.349

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.