MMsINC Database Search


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MMsINC code: MMs02641356

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)C(C(=O)n1ccnc1)C

InChI:

InChI=1/C15H15N3O3/c1-10-3-4-13-12(7-10)18(14(19)8-21-13)11(2)15(20)17-6-5-16-9-17/h3-7,9,11H,8H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.173 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -3.16121	SlogP: 1.64582	Reactive groups: 0

Topological Properties
Globularity: 0.146233	Sterimol/B1: 2.10356	Sterimol/B2: 3.68466	Sterimol/B3: 4.01435
Sterimol/B4: 8.57955	Sterimol/L: 13.6036

Surface and Volume Properties
Accessible surface: 492.526	Positive charged surface: 314.049	Negative charged surface: 178.477	Volume: 262.125
Hydrophobic surface: 378.077	Hydrophilic surface: 114.449

Pharmacophoric Properties
Hydrogen bond donors: 0	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.