MMsINC Database Search


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MMsINC code: MMs01428568

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)N2CCC(CC2)C)C(=O)N(C1C)c1ccc(cc1)C

InChI:

InChI=1/C19H25N3O3/c1-13-4-6-16(7-5-13)22-15(3)18(24)21(19(22)25)12-17(23)20-10-8-14(2)9-11-20/h4-7,14-15H,8-12H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3513 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -3.88944	SlogP: 2.41062	Reactive groups: 0

Topological Properties
Globularity: 0.0490663	Sterimol/B1: 2.90708	Sterimol/B2: 3.39708	Sterimol/B3: 3.84213
Sterimol/B4: 6.63091	Sterimol/L: 19.1923

Surface and Volume Properties
Accessible surface: 609.141	Positive charged surface: 407.032	Negative charged surface: 202.109	Volume: 337.625
Hydrophobic surface: 479.649	Hydrophilic surface: 129.492

Pharmacophoric Properties
Hydrogen bond donors: 0	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.