MMsINC Database Search


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MMsINC code: MMs02047732

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

O=C1N(CC(NC(=O)Nc2ccc(cc2)C(=O)N)C1)c1ccccc1

InChI:

InChI=1/C18H18N4O3/c19-17(24)12-6-8-13(9-7-12)20-18(25)21-14-10-16(23)22(11-14)15-4-2-1-3-5-15/h1-9,14H,10-11H2,(H2,19,24)(H2,20,21,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8014 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -3.60151	SlogP: 1.7125	Reactive groups: 0

Topological Properties
Globularity: 0.0214034	Sterimol/B1: 2.21643	Sterimol/B2: 3.78181	Sterimol/B3: 4.05268
Sterimol/B4: 4.63289	Sterimol/L: 20.2551

Surface and Volume Properties
Accessible surface: 596.813	Positive charged surface: 359.703	Negative charged surface: 237.11	Volume: 313.375
Hydrophobic surface: 396.995	Hydrophilic surface: 199.818

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.