MMsINC Database Search


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MMsINC code: MMs02854023

Type: Neutral
Formula: C₁₂H₂₀N₂

SMILES:

N(N)C(Cc1ccc(cc1)C(C)C)C

InChI:

InChI=1/C12H20N2/c1-9(2)12-6-4-11(5-7-12)8-10(3)14-13/h4-7,9-10,14H,8,13H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2174 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -2.92277	SlogP: 2.20427	Reactive groups: 0

Topological Properties
Globularity: 0.0963121	Sterimol/B1: 2.24787	Sterimol/B2: 4.17316	Sterimol/B3: 4.17901
Sterimol/B4: 4.76342	Sterimol/L: 13.2643

Surface and Volume Properties
Accessible surface: 440.402	Positive charged surface: 306.879	Negative charged surface: 133.523	Volume: 220.25
Hydrophobic surface: 306.561	Hydrophilic surface: 133.841

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.