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CHEMDIV-ZINC02907829

MMsINC code: MMs00888819

Type: Ionized
Formula: C₂₇H₃₂NO₂+

SMILES:

O1CC[NH+](CC1)CC(C(O)(c1ccc(cc1)CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H31NO2/c1-2-22-13-15-25(16-14-22)27(29,24-11-7-4-8-12-24)26(23-9-5-3-6-10-23)21-28-17-19-30-20-18-28/h3-16,26,29H,2,17-21H2,1H3/p+1/t26-,27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.167 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.558 g/mol	logS: -5.78185	SlogP: 3.49527	Reactive groups: 0

Topological Properties
Globularity: 0.160355	Sterimol/B1: 3.30417	Sterimol/B2: 4.2023	Sterimol/B3: 4.85213
Sterimol/B4: 8.82482	Sterimol/L: 15.5522

Surface and Volume Properties
Accessible surface: 689.982	Positive charged surface: 498.231	Negative charged surface: 191.751	Volume: 430.5
Hydrophobic surface: 622.568	Hydrophilic surface: 67.414

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

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:

MMs00888818
CHEMDIV-ZINC02907829