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MMsINC code: MMs03027786

Type: Ionized
Formula: C₂₁H₃₁N₂O₂+

SMILES:

O=C1N(CCC[NH+](CC)CC)C(=O)CC12CCCc1c2cc(cc1)C

InChI:

InChI=1/C21H30N2O2/c1-4-22(5-2)12-7-13-23-19(24)15-21(20(23)25)11-6-8-17-10-9-16(3)14-18(17)21/h9-10,14H,4-8,11-13,15H2,1-3H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2154 kcal/mol

Physical Properties
Molecular Weight: 343.491 g/mol	logS: -4.0716	SlogP: 1.64279	Reactive groups: 0

Topological Properties
Globularity: 0.180958	Sterimol/B1: 2.16209	Sterimol/B2: 3.64637	Sterimol/B3: 6.8496
Sterimol/B4: 7.67614	Sterimol/L: 14.3934

Surface and Volume Properties
Accessible surface: 617.785	Positive charged surface: 438.116	Negative charged surface: 179.668	Volume: 364.875
Hydrophobic surface: 502.176	Hydrophilic surface: 115.609

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

MMs03027785
PUBCHEM-ZINC03631709