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CHEMDIV-ZINC06912712

MMsINC code: MMs01059961

Type: Ionized
Formula: C₂₂H₃₄N₃O+

SMILES:

O=C(NCCC[NH+]1CCCCC1C)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C22H33N3O/c1-5-25-18(4)17(3)20-15-19(10-11-21(20)25)22(26)23-12-8-14-24-13-7-6-9-16(24)2/h10-11,15-16H,5-9,12-14H2,1-4H3,(H,23,26)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0855 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.534 g/mol	logS: -3.67262	SlogP: 3.12164	Reactive groups: 0

Topological Properties
Globularity: 0.0650447	Sterimol/B1: 2.4224	Sterimol/B2: 3.93899	Sterimol/B3: 5.37786
Sterimol/B4: 7.76419	Sterimol/L: 19.794

Surface and Volume Properties
Accessible surface: 688.32	Positive charged surface: 506.325	Negative charged surface: 176.298	Volume: 389.75
Hydrophobic surface: 587.3	Hydrophilic surface: 101.02

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

MMs01059960
CHEMDIV-ZINC06912712