MMsINC Database Search


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MMsINC code: MMs02859763

Type: Ionized
Formula: C₁₅H₂₄ClN₂O+

SMILES:

Clc1cccc(C)c1NC(=O)C[NH+](CCC)CCC

InChI:

InChI=1/C15H23ClN2O/c1-4-9-18(10-5-2)11-14(19)17-15-12(3)7-6-8-13(15)16/h6-8H,4-5,9-11H2,1-3H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6757 kcal/mol

Physical Properties
Molecular Weight: 283.823 g/mol	logS: -3.41319	SlogP: 2.29182	Reactive groups: 0

Topological Properties
Globularity: 0.123811	Sterimol/B1: 2.45283	Sterimol/B2: 3.74047	Sterimol/B3: 4.47316
Sterimol/B4: 8.57709	Sterimol/L: 14.6207

Surface and Volume Properties
Accessible surface: 567.296	Positive charged surface: 371.381	Negative charged surface: 195.915	Volume: 295
Hydrophobic surface: 489.829	Hydrophilic surface: 77.467

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02859762
PUBCHEM-ZINC02033198