MMsINC Database Search


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MMsINC code: MMs03216136

Type: Neutral
Formula: C₁₂H₁₈N₂

SMILES:

N1(c2c(N(CC1)C)c(ccc2C)C)C

InChI:

InChI=1/C12H18N2/c1-9-5-6-10(2)12-11(9)13(3)7-8-14(12)4/h5-6H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.814 kcal/mol

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -1.70948	SlogP: 2.18944	Reactive groups: 0

Topological Properties
Globularity: 0.237436	Sterimol/B1: 2.6126	Sterimol/B2: 3.59904	Sterimol/B3: 4.6121
Sterimol/B4: 5.95622	Sterimol/L: 9.51169

Surface and Volume Properties
Accessible surface: 400.073	Positive charged surface: 320.441	Negative charged surface: 79.6312	Volume: 209.125
Hydrophobic surface: 382.125	Hydrophilic surface: 17.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules: no related molecules available.