MMsINC Database Search


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MMsINC code: MMs00990697

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(CCC)c1ccc(cc1)CNC(=O)Cn1ncc2c1cccc2

InChI:

InChI=1/C19H21N3O2/c1-2-11-24-17-9-7-15(8-10-17)12-20-19(23)14-22-18-6-4-3-5-16(18)13-21-22/h3-10,13H,2,11-12,14H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5588 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.08144	SlogP: 3.6743	Reactive groups: 0

Topological Properties
Globularity: 0.0244687	Sterimol/B1: 2.49956	Sterimol/B2: 3.81668	Sterimol/B3: 4.12914
Sterimol/B4: 5.18784	Sterimol/L: 21.1293

Surface and Volume Properties
Accessible surface: 632.988	Positive charged surface: 419.334	Negative charged surface: 208.282	Volume: 324.625
Hydrophobic surface: 539.5	Hydrophilic surface: 93.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.