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PUBCHEM-ZINC04098588

MMsINC code: MMs03091101

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

OC(CC1[NH+](C)C(CCC1)CC(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/p+1/t19-,20+,21-,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4639 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -3.75245	SlogP: 2.8606	Reactive groups: 0

Topological Properties
Globularity: 0.0600999	Sterimol/B1: 2.89146	Sterimol/B2: 3.23244	Sterimol/B3: 4.05237
Sterimol/B4: 6.87706	Sterimol/L: 19.2745

Surface and Volume Properties
Accessible surface: 648.845	Positive charged surface: 446.567	Negative charged surface: 202.278	Volume: 369.5
Hydrophobic surface: 554.713	Hydrophilic surface: 94.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs03091100
PUBCHEM-ZINC04098588