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MMsINC code: MMs01725367

Type: Ionized
Formula: C₂₀H₃₄N₂O+2

SMILES:

OC(C[NH+]1CC[N+](CC1)(C)C)(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.734 kcal/mol

Physical Properties
Molecular Weight: 318.505 g/mol	logS: -3.12012	SlogP: 1.7409	Reactive groups: 0

Topological Properties
Globularity: 0.135302	Sterimol/B1: 2.6338	Sterimol/B2: 4.25999	Sterimol/B3: 5.00311
Sterimol/B4: 6.92181	Sterimol/L: 15.2952

Surface and Volume Properties
Accessible surface: 586.34	Positive charged surface: 495.647	Negative charged surface: 90.6923	Volume: 356.25
Hydrophobic surface: 509.249	Hydrophilic surface: 77.091

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

MMs01725366
FDA-ZINC00897263