MMsINC Database Search


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MMsINC code: MMs02368267

Type: Ionized
Formula: C₂₃H₃₁ClN₃+

SMILES:

ClCCN1CC[NH+](CC1)CCCN1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C23H30ClN3/c24-12-15-26-18-16-25(17-19-26)13-5-14-27-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)27/h1-4,6-9H,5,10-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.021 kcal/mol

Physical Properties
Molecular Weight: 384.975 g/mol	logS: -4.24233	SlogP: 2.75264	Reactive groups: 1

Topological Properties
Globularity: 0.152076	Sterimol/B1: 2.46149	Sterimol/B2: 3.89855	Sterimol/B3: 4.85749
Sterimol/B4: 10.0087	Sterimol/L: 17.0719

Surface and Volume Properties
Accessible surface: 686.603	Positive charged surface: 466.327	Negative charged surface: 220.276	Volume: 400
Hydrophobic surface: 587.938	Hydrophilic surface: 98.665

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02368265
NCID-ZINC01762954