MMsINC Database Search


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MMsINC code: MMs02221937

Type: Neutral
Formula: C₁₅H₂₁Cl₂N

SMILES:

Clc1cc(ccc1Cl)CC1NC1CCCCCC

InChI:

InChI=1/C15H21Cl2N/c1-2-3-4-5-6-14-15(18-14)10-11-7-8-12(16)13(17)9-11/h7-9,14-15,18H,2-6,10H2,1H3/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0187 kcal/mol

Physical Properties
Molecular Weight: 286.246 g/mol	logS: -5.39413	SlogP: 4.84667	Reactive groups: 1

Topological Properties
Globularity: 0.0475151	Sterimol/B1: 3.10182	Sterimol/B2: 3.8701	Sterimol/B3: 4.06897
Sterimol/B4: 4.72646	Sterimol/L: 19.3366

Surface and Volume Properties
Accessible surface: 569.581	Positive charged surface: 336.922	Negative charged surface: 232.66	Volume: 284.375
Hydrophobic surface: 506.325	Hydrophilic surface: 63.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02221938
NCID-ZINC01559077