MMsINC Database Search


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MMsINC code: MMs02113164

Type: Ionized
Formula: C₂₅H₂₈ClN₂O+

SMILES:

Clc1ccc(cc1)C(O)CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H27ClN2O/c26-23-13-11-20(12-14-23)24(29)19-27-15-17-28(18-16-27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25,29H,15-19H2/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.759 kcal/mol

Physical Properties
Molecular Weight: 407.965 g/mol	logS: -5.34622	SlogP: 3.5545	Reactive groups: 0

Topological Properties
Globularity: 0.0798094	Sterimol/B1: 2.4396	Sterimol/B2: 3.96961	Sterimol/B3: 4.20373
Sterimol/B4: 9.51208	Sterimol/L: 18.966

Surface and Volume Properties
Accessible surface: 709.13	Positive charged surface: 420.595	Negative charged surface: 288.535	Volume: 415.375
Hydrophobic surface: 665.359	Hydrophilic surface: 43.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02113163
KEYORGANICS-ZINC03128660