MMsINC Database Search


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MMsINC code: MMs02641355

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7585 kcal/mol

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

Topological Properties
Globularity: 0.126965	Sterimol/B1: 1.969	Sterimol/B2: 3.52958	Sterimol/B3: 4.28198
Sterimol/B4: 8.77377	Sterimol/L: 13.7078

Surface and Volume Properties
Accessible surface: 494.327	Positive charged surface: 312.146	Negative charged surface: 182.182	Volume: 261.875
Hydrophobic surface: 378.559	Hydrophilic surface: 115.768

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.