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PUBCHEM-ZINC02033875

MMsINC code: MMs02860265

Type: Ionized
Formula: C₂₃H₃₀NO+

SMILES:

O(C(c1ccccc1C)c1ccccc1)C1CC2[NH+](C(C1)CCC2)C

InChI:

InChI=1/C23H29NO/c1-17-9-6-7-14-22(17)23(18-10-4-3-5-11-18)25-21-15-19-12-8-13-20(16-21)24(19)2/h3-7,9-11,14,19-21,23H,8,12-13,15-16H2,1-2H3/p+1/t19-,20+,21+,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3998 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 336.499 g/mol	logS: -4.92293	SlogP: 3.79472	Reactive groups: 0

Topological Properties
Globularity: 0.25228	Sterimol/B1: 2.18158	Sterimol/B2: 4.48686	Sterimol/B3: 6.23596
Sterimol/B4: 7.2152	Sterimol/L: 13.479

Surface and Volume Properties
Accessible surface: 585.085	Positive charged surface: 421.404	Negative charged surface: 163.681	Volume: 367.25
Hydrophobic surface: 556.076	Hydrophilic surface: 29.009

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

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Parent related molecule:

MMs02860264
PUBCHEM-ZINC02033875