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MMsINC code: MMs03021956

Type: Neutral
Formula: C₁₂H₂₀N₂

SMILES:

NC(Cc1ccc(cc1)CC(N)C)C

InChI:

InChI=1/C12H20N2/c1-9(13)7-11-3-5-12(6-4-11)8-10(2)14/h3-6,9-10H,7-8,13-14H2,1-2H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5783 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -1.49208	SlogP: 1.46594	Reactive groups: 0

Topological Properties
Globularity: 0.0669733	Sterimol/B1: 2.90509	Sterimol/B2: 3.40487	Sterimol/B3: 3.45378
Sterimol/B4: 3.79216	Sterimol/L: 14.5619

Surface and Volume Properties
Accessible surface: 439.76	Positive charged surface: 316.931	Negative charged surface: 122.828	Volume: 218.125
Hydrophobic surface: 305.283	Hydrophilic surface: 134.477

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

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Ions/Tautomers related molecules

MMs03021957
PUBCHEM-ZINC03610974