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CHEMBRIDGE-ZINC03684143

MMsINC code: MMs00754535

Type: Ionized
Formula: C₂₃H₂₇N₂O+

SMILES:

O(Cc1cc2c3CCCC4[NH+](CCn(c34)c2cc1)Cc1ccccc1)C

InChI:

InChI=1/C23H26N2O/c1-26-16-18-10-11-21-20(14-18)19-8-5-9-22-23(19)25(21)13-12-24(22)15-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,22H,5,8-9,12-13,15-16H2,1H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1125 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 347.482 g/mol	logS: -4.18912	SlogP: 4.15847	Reactive groups: 0

Topological Properties
Globularity: 0.0526719	Sterimol/B1: 3.15329	Sterimol/B2: 3.56838	Sterimol/B3: 4.4747
Sterimol/B4: 7.22818	Sterimol/L: 19.0403

Surface and Volume Properties
Accessible surface: 631.605	Positive charged surface: 466.12	Negative charged surface: 160.598	Volume: 367.25
Hydrophobic surface: 602.729	Hydrophilic surface: 28.876

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

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:

MMs00754534
CHEMBRIDGE-ZINC03684143