MMsINC Database Search


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MMsINC code: MMs00802241

Type: Ionized
Formula: C₁₈H₂₈ClN₄O₂+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(CC1)CCNC(=O)C(=O)NC(C)C

InChI:

InChI=1/C18H27ClN4O2/c1-14(2)21-18(25)17(24)20-7-8-22-9-11-23(12-10-22)13-15-3-5-16(19)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,20,24)(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8283 kcal/mol

Physical Properties
Molecular Weight: 367.901 g/mol	logS: -3.01252	SlogP: -0.0523	Reactive groups: 0

Topological Properties
Globularity: 0.0563865	Sterimol/B1: 2.40737	Sterimol/B2: 4.53428	Sterimol/B3: 5.22311
Sterimol/B4: 6.49265	Sterimol/L: 19.9281

Surface and Volume Properties
Accessible surface: 684.088	Positive charged surface: 467.978	Negative charged surface: 216.11	Volume: 364.75
Hydrophobic surface: 529.568	Hydrophilic surface: 154.52

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00802240
CHEMBRIDGE-ZINC04845816