MMsINC Database Search


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MMsINC code: MMs02256748

Type: Neutral
Formula: C₁₄H₂₀Cl₂N₂O

SMILES:

ClCCN(CCCl)c1ccc(cc1)CCCC(=O)N

InChI:

InChI=1/C14H20Cl2N2O/c15-8-10-18(11-9-16)13-6-4-12(5-7-13)2-1-3-14(17)19/h4-7H,1-3,8-11H2,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4269 kcal/mol

Physical Properties
Molecular Weight: 303.233 g/mol	logS: -3.55358	SlogP: 2.77857	Reactive groups: 1

Topological Properties
Globularity: 0.0624545	Sterimol/B1: 3.41069	Sterimol/B2: 3.66191	Sterimol/B3: 3.90288
Sterimol/B4: 7.27932	Sterimol/L: 16.1973

Surface and Volume Properties
Accessible surface: 562.113	Positive charged surface: 318.096	Negative charged surface: 244.017	Volume: 284.625
Hydrophobic surface: 296.862	Hydrophilic surface: 265.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.