MMsINC Database Search


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MMsINC code: MMs02278368

Type: Tautomer
Formula: C₁₁H₁₇N

SMILES:

NC(C(Cc1ccccc1)C)C

InChI:

InChI=1/C11H17N/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9-10H,8,12H2,1-2H3/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0367 kcal/mol

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -1.84202	SlogP: 2.21237	Reactive groups: 0

Topological Properties
Globularity: 0.115739	Sterimol/B1: 2.03949	Sterimol/B2: 2.78401	Sterimol/B3: 3.71826
Sterimol/B4: 5.30469	Sterimol/L: 12.4004

Surface and Volume Properties
Accessible surface: 387.353	Positive charged surface: 249.218	Negative charged surface: 138.134	Volume: 188.75
Hydrophobic surface: 299.815	Hydrophilic surface: 87.538

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

search links for this molecule:

Parent related molecule:

MMs02278367
NCID-ZINC01634316