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MMsINC code: MMs01052632

Type: Ionized
Formula: C₂₁H₃₄N₃O+

SMILES:

O=C(Nc1ccc(cc1)CC)N1CCC(CC1)C[NH+]1CCCCCC1

InChI:

InChI=1/C21H33N3O/c1-2-18-7-9-20(10-8-18)22-21(25)24-15-11-19(12-16-24)17-23-13-5-3-4-6-14-23/h7-10,19H,2-6,11-17H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.825 kcal/mol

Physical Properties
Molecular Weight: 344.523 g/mol	logS: -3.76947	SlogP: 2.95177	Reactive groups: 0

Topological Properties
Globularity: 0.0549172	Sterimol/B1: 3.70197	Sterimol/B2: 4.09238	Sterimol/B3: 4.16045
Sterimol/B4: 5.89909	Sterimol/L: 20.3072

Surface and Volume Properties
Accessible surface: 663.824	Positive charged surface: 516.746	Negative charged surface: 147.077	Volume: 374.375
Hydrophobic surface: 593.025	Hydrophilic surface: 70.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01052631
CHEMDIV-ZINC06877337