MMsINC Database Search


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MMsINC code: MMs00000243

Type: Tautomer
Formula: C₁₃H₁₈N₂

SMILES:

[nH]1c2c(ccc(C)c2C)c(CCN)c1C

InChI:

InChI=1/C13H18N2/c1-8-4-5-12-11(6-7-14)10(3)15-13(12)9(8)2/h4-5,15H,6-7,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4325 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -2.34895	SlogP: 2.59433	Reactive groups: 0

Topological Properties
Globularity: 0.0530686	Sterimol/B1: 2.68553	Sterimol/B2: 2.84322	Sterimol/B3: 3.22894
Sterimol/B4: 6.23404	Sterimol/L: 12.6727

Surface and Volume Properties
Accessible surface: 439.271	Positive charged surface: 298.164	Negative charged surface: 137.182	Volume: 221.5
Hydrophobic surface: 349.94	Hydrophilic surface: 89.331

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

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:

MMs00000242
ACDBLOCKS-ZINC01235007