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CHEMBRIDGE-ZINC02877806

MMsINC code: MMs00732518

Type: Ionized
Formula: C₂₅H₂₈NO₂+

SMILES:

OC1(CC[NH+](CC1C(O)c1ccccc1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C25H27NO2/c27-24(21-12-6-2-7-13-21)23-19-26(18-20-10-4-1-5-11-20)17-16-25(23,28)22-14-8-3-9-15-22/h1-15,23-24,27-28H,16-19H2/p+1/t23-,24+,25+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2553 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 374.504 g/mol	logS: -4.7896	SlogP: 3.3862	Reactive groups: 0

Topological Properties
Globularity: 0.1884	Sterimol/B1: 3.42484	Sterimol/B2: 5.04838	Sterimol/B3: 5.17692
Sterimol/B4: 7.79577	Sterimol/L: 15.432

Surface and Volume Properties
Accessible surface: 650.119	Positive charged surface: 403.355	Negative charged surface: 246.764	Volume: 394.875
Hydrophobic surface: 594.891	Hydrophilic surface: 55.228

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00732517
CHEMBRIDGE-ZINC02877806