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NCID-ZINC05954714

MMsINC code: MMs02512859

Type: Ionized
Formula: C₂₈H₃₄NO₂+

SMILES:

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

InChI:

InChI=1/C28H33NO2/c1-29-25(20-27(30)22-12-5-2-6-13-22)18-11-19-26(29)21-28(31,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,25-27,30-31H,11,18-21H2,1H3/p+1/t25-,26+,27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5473 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.585 g/mol	logS: -5.52035	SlogP: 4.2791	Reactive groups: 0

Topological Properties
Globularity: 0.0788239	Sterimol/B1: 3.67287	Sterimol/B2: 3.78715	Sterimol/B3: 4.90049
Sterimol/B4: 7.65927	Sterimol/L: 19.4309

Surface and Volume Properties
Accessible surface: 734.247	Positive charged surface: 486.201	Negative charged surface: 248.046	Volume: 447.375
Hydrophobic surface: 651.485	Hydrophilic surface: 82.762

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:

MMs02512858
NCID-ZINC05954714