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MMsINC code: MMs00953163

Type: Ionized
Formula: C₂₅H₂₇N₂O₃+

SMILES:

O(c1cc(ccc1)C[NH+]1CCN(CC1)C(=O)c1cc(OC)ccc1)c1ccccc1

InChI:

InChI=1/C25H26N2O3/c1-29-23-11-6-8-21(18-23)25(28)27-15-13-26(14-16-27)19-20-7-5-12-24(17-20)30-22-9-3-2-4-10-22/h2-12,17-18H,13-16,19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.534 kcal/mol

Physical Properties
Molecular Weight: 403.502 g/mol	logS: -5.04835	SlogP: 3.2948	Reactive groups: 0

Topological Properties
Globularity: 0.053178	Sterimol/B1: 2.41568	Sterimol/B2: 4.19076	Sterimol/B3: 5.28125
Sterimol/B4: 5.58399	Sterimol/L: 21.6753

Surface and Volume Properties
Accessible surface: 721.167	Positive charged surface: 488.807	Negative charged surface: 232.36	Volume: 412.625
Hydrophobic surface: 661.413	Hydrophilic surface: 59.754

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

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:

MMs00953162
CHEMDIV-ZINC04777365