MMsINC Database Search


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MMsINC code: MMs00473385

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O(C(=O)C(NC(=O)Nc1cc2nccnc2cc1)Cc1ccccc1)C

InChI:

InChI=1/C19H18N4O3/c1-26-18(24)17(11-13-5-3-2-4-6-13)23-19(25)22-14-7-8-15-16(12-14)21-10-9-20-15/h2-10,12,17H,11H2,1H3,(H2,22,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2364 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -2.96493	SlogP: 2.53557	Reactive groups: 0

Topological Properties
Globularity: 0.0713464	Sterimol/B1: 2.07726	Sterimol/B2: 3.53775	Sterimol/B3: 3.86579
Sterimol/B4: 10.8754	Sterimol/L: 15.9332

Surface and Volume Properties
Accessible surface: 626.588	Positive charged surface: 422.194	Negative charged surface: 204.394	Volume: 328.125
Hydrophobic surface: 507.866	Hydrophilic surface: 118.722

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.