MMsINC Database Search


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MMsINC code: MMs03007770

Type: Neutral
Formula: C₁₉H₂₁Cl₂N

SMILES:

Clc1cc(Cl)ccc1CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C19H21Cl2N/c20-18-7-6-17(19(21)13-18)14-22-10-8-16(9-11-22)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5616 kcal/mol

Physical Properties
Molecular Weight: 334.29 g/mol	logS: -5.49644	SlogP: 5.71447	Reactive groups: 0

Topological Properties
Globularity: 0.100645	Sterimol/B1: 3.25435	Sterimol/B2: 3.35005	Sterimol/B3: 4.31501
Sterimol/B4: 6.90965	Sterimol/L: 15.8076

Surface and Volume Properties
Accessible surface: 578.147	Positive charged surface: 312.969	Negative charged surface: 265.178	Volume: 323.25
Hydrophobic surface: 572.208	Hydrophilic surface: 5.9390000000001

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03007771
PUBCHEM-ZINC03206609