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MMsINC code: MMs00991613

Type: Ionized
Formula: C₂₁H₃₀N₃O₂+

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCC[NH+](CCCC)C

InChI:

InChI=1/C21H29N3O2/c1-3-4-14-23(2)15-9-13-22-20(25)17-24-16-8-12-19(24)21(26)18-10-6-5-7-11-18/h5-8,10-12,16H,3-4,9,13-15,17H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5817 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -3.23988	SlogP: 1.8066	Reactive groups: 0

Topological Properties
Globularity: 0.0414038	Sterimol/B1: 3.20674	Sterimol/B2: 4.50071	Sterimol/B3: 4.57517
Sterimol/B4: 7.3374	Sterimol/L: 19.1566

Surface and Volume Properties
Accessible surface: 701.628	Positive charged surface: 494.895	Negative charged surface: 206.733	Volume: 380.75
Hydrophobic surface: 574.919	Hydrophilic surface: 126.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00991612
CHEMDIV-ZINC05142526