MMsINC Database Search


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MMsINC code: MMs03451284

Type: Ionized
Formula: C₂₀H₂₇ClN₂+2

SMILES:

Clc1ccc(cc1)C[NH2+]CC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H25ClN2/c21-20-8-6-17(7-9-20)14-22-15-18-10-12-23(13-11-18)16-19-4-2-1-3-5-19/h1-9,18,22H,10-16H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.453 kcal/mol

Physical Properties
Molecular Weight: 330.903 g/mol	logS: -4.10539	SlogP: 2.4313	Reactive groups: 0

Topological Properties
Globularity: 0.0658342	Sterimol/B1: 2.62335	Sterimol/B2: 3.27407	Sterimol/B3: 4.23828
Sterimol/B4: 7.38215	Sterimol/L: 18.5847

Surface and Volume Properties
Accessible surface: 636.565	Positive charged surface: 410.152	Negative charged surface: 226.412	Volume: 350.75
Hydrophobic surface: 595.207	Hydrophilic surface: 41.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs03451283
PUBCHEM-ZINC05933384