MMsINC Database Search


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MMsINC code: MMs02711189

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C1N(CCC1)CC(=O)Nc1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C19H21N3O2/c23-17(12-22-11-5-10-18(22)24)21-19-13-6-1-3-8-15(13)20-16-9-4-2-7-14(16)19/h1,3,6,8H,2,4-5,7,9-12H2,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1829 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.56343	SlogP: 2.67444	Reactive groups: 0

Topological Properties
Globularity: 0.106771	Sterimol/B1: 2.57621	Sterimol/B2: 3.35862	Sterimol/B3: 3.89624
Sterimol/B4: 9.65035	Sterimol/L: 13.9462

Surface and Volume Properties
Accessible surface: 569.514	Positive charged surface: 394.369	Negative charged surface: 171.259	Volume: 316.125
Hydrophobic surface: 478.278	Hydrophilic surface: 91.236

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.