MMsINC Database Search


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MMsINC code: MMs00056069

Type: Ionized
Formula: C₁₀H₁₆ClN₂+

SMILES:

Clc1ccccc1C([NH+](C)C)CN

InChI:

InChI=1/C10H15ClN2/c1-13(2)10(7-12)8-5-3-4-6-9(8)11/h3-6,10H,7,12H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6189 kcal/mol

Physical Properties
Molecular Weight: 199.705 g/mol	logS: -1.65759	SlogP: 0.5798	Reactive groups: 0

Topological Properties
Globularity: 0.218789	Sterimol/B1: 2.98951	Sterimol/B2: 3.62177	Sterimol/B3: 3.92059
Sterimol/B4: 5.17044	Sterimol/L: 11.1607

Surface and Volume Properties
Accessible surface: 402.231	Positive charged surface: 282.23	Negative charged surface: 120	Volume: 206.625
Hydrophobic surface: 306.347	Hydrophilic surface: 95.884

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

MMs00056067
APOLLO-ZINC03423937