MMsINC Database Search


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MMsINC code: MMs00002055

Type: Tautomer
Formula: C₁₂H₁₈N₂

SMILES:

n1c(cc(cc1C)CC1NCCC1)C

InChI:

InChI=1/C12H18N2/c1-9-6-11(7-10(2)14-9)8-12-4-3-5-13-12/h6-7,12-13H,3-5,8H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2143 kcal/mol

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -1.10787	SlogP: 1.99291	Reactive groups: 0

Topological Properties
Globularity: 0.0932162	Sterimol/B1: 2.14515	Sterimol/B2: 3.22888	Sterimol/B3: 3.64947
Sterimol/B4: 7.14858	Sterimol/L: 12.7286

Surface and Volume Properties
Accessible surface: 436.928	Positive charged surface: 325.433	Negative charged surface: 111.495	Volume: 213
Hydrophobic surface: 413.81	Hydrophilic surface: 23.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00002054
ACDBLOCKS-ZINC04234791