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NCID-ZINC01622091

MMsINC code: MMs02269911

Type: Ionized
Formula: C₂₀H₃₀NO₂+

SMILES:

O1C2C(CCCC2)C(CC[NH+](CC)CC)(c2ccccc2)C1=O

InChI:

InChI=1/C20H29NO2/c1-3-21(4-2)15-14-20(16-10-6-5-7-11-16)17-12-8-9-13-18(17)23-19(20)22/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3/p+1/t17-,18+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7808 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 316.465 g/mol	logS: -3.80143	SlogP: 2.3548	Reactive groups: 0

Topological Properties
Globularity: 0.235088	Sterimol/B1: 2.20377	Sterimol/B2: 3.75205	Sterimol/B3: 6.7305
Sterimol/B4: 8.38719	Sterimol/L: 13.3189

Surface and Volume Properties
Accessible surface: 577.91	Positive charged surface: 418.942	Negative charged surface: 158.968	Volume: 342.25
Hydrophobic surface: 487.259	Hydrophilic surface: 90.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02269910
NCID-ZINC01622091