MMsINC Database Search


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MMsINC code: MMs01168623

Type: Ionized
Formula: C₂₃H₂₆ClN₂O₂+

SMILES:

Clc1ccccc1C[NH+](Cc1oc(cc1)C(=O)Nc1ccc(cc1)C)C(C)C

InChI:

InChI=1/C23H25ClN2O2/c1-16(2)26(14-18-6-4-5-7-21(18)24)15-20-12-13-22(28-20)23(27)25-19-10-8-17(3)9-11-19/h4-13,16H,14-15H2,1-3H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9954 kcal/mol

Physical Properties
Molecular Weight: 397.926 g/mol	logS: -6.73695	SlogP: 5.02002	Reactive groups: 0

Topological Properties
Globularity: 0.0493817	Sterimol/B1: 2.84912	Sterimol/B2: 3.60145	Sterimol/B3: 3.98313
Sterimol/B4: 7.88107	Sterimol/L: 19.9691

Surface and Volume Properties
Accessible surface: 676.945	Positive charged surface: 384.812	Negative charged surface: 292.133	Volume: 397
Hydrophobic surface: 594.929	Hydrophilic surface: 82.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01168622
COMGENEX-ZINC04918649