MMsINC Database Search


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MMsINC code: MMs00916474

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

OC1(N(c2ccccc2)C(=O)Nc2c1cccc2)C(=O)NCCCC

InChI:

InChI=1/C19H21N3O3/c1-2-3-13-20-17(23)19(25)15-11-7-8-12-16(15)21-18(24)22(19)14-9-5-4-6-10-14/h4-12,25H,2-3,13H2,1H3,(H,20,23)(H,21,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5093 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -4.33865	SlogP: 3.1116	Reactive groups: 0

Topological Properties
Globularity: 0.195002	Sterimol/B1: 3.64389	Sterimol/B2: 4.78177	Sterimol/B3: 7.03005
Sterimol/B4: 7.26808	Sterimol/L: 13.5906

Surface and Volume Properties
Accessible surface: 585.828	Positive charged surface: 359.368	Negative charged surface: 226.459	Volume: 328
Hydrophobic surface: 454.556	Hydrophilic surface: 131.272

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.