MMsINC Database Search


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MMsINC code: MMs00916492

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

OC1(N(c2ccccc2)C(=O)Nc2c1cccc2)C(=O)NC(CC)C

InChI:

InChI=1/C19H21N3O3/c1-3-13(2)20-17(23)19(25)15-11-7-8-12-16(15)21-18(24)22(19)14-9-5-4-6-10-14/h4-13,25H,3H2,1-2H3,(H,20,23)(H,21,24)/t13-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6301 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -4.15064	SlogP: 3.11	Reactive groups: 0

Topological Properties
Globularity: 0.26428	Sterimol/B1: 2.93467	Sterimol/B2: 3.18148	Sterimol/B3: 5.15539
Sterimol/B4: 7.50252	Sterimol/L: 14.1946

Surface and Volume Properties
Accessible surface: 545.352	Positive charged surface: 327.513	Negative charged surface: 217.839	Volume: 325.5
Hydrophobic surface: 409.157	Hydrophilic surface: 136.195

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.