MMsINC Database Search


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MMsINC code: MMs00643007

Type: Tautomer
Formula: C₂₀H₂₄Cl₂N₂+2

SMILES:

Clc1cc(ccc1Cl)C[NH+]1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H22Cl2N2/c21-19-9-8-18(15-20(19)22)16-24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/p+2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.474 kcal/mol

Physical Properties
Molecular Weight: 363.332 g/mol	logS: -4.99658	SlogP: 2.2566	Reactive groups: 0

Topological Properties
Globularity: 0.0750548	Sterimol/B1: 3.28416	Sterimol/B2: 4.22649	Sterimol/B3: 4.28586
Sterimol/B4: 7.29734	Sterimol/L: 17.9338

Surface and Volume Properties
Accessible surface: 652.282	Positive charged surface: 384.954	Negative charged surface: 267.328	Volume: 362.875
Hydrophobic surface: 598.255	Hydrophilic surface: 54.027

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:

MMs00643006
CHEMBRIDGE-ZINC00752443