MMsINC Database Search


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MMsINC code: MMs00001510

Type: Tautomer
Formula: C₁₁H₁₄ClN

SMILES:

Clc1ccccc1CC1NCCC1

InChI:

InChI=1/C11H14ClN/c12-11-6-2-1-4-9(11)8-10-5-3-7-13-10/h1-2,4,6,10,13H,3,5,7-8H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6129 kcal/mol

Physical Properties
Molecular Weight: 195.693 g/mol	logS: -2.47352	SlogP: 2.63447	Reactive groups: 0

Topological Properties
Globularity: 0.10824	Sterimol/B1: 2.48734	Sterimol/B2: 3.01749	Sterimol/B3: 3.71165
Sterimol/B4: 6.2276	Sterimol/L: 12.163

Surface and Volume Properties
Accessible surface: 399.095	Positive charged surface: 243.178	Negative charged surface: 155.917	Volume: 194.875
Hydrophobic surface: 384.376	Hydrophilic surface: 14.719

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

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:

MMs00001509
ACDBLOCKS-ZINC03732374