MMsINC Database Search


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MMsINC code: MMs03216006

Type: Neutral
Formula: C₁₂H₁₈N₂

SMILES:

N1(CCN(c2cc(C)c(cc12)C)C)C

InChI:

InChI=1/C12H18N2/c1-9-7-11-12(8-10(9)2)14(4)6-5-13(11)3/h7-8H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.607 kcal/mol

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -2.33638	SlogP: 2.18944	Reactive groups: 0

Topological Properties
Globularity: 0.0639385	Sterimol/B1: 2.51615	Sterimol/B2: 3.13873	Sterimol/B3: 3.38311
Sterimol/B4: 6.21273	Sterimol/L: 10.7018

Surface and Volume Properties
Accessible surface: 410.944	Positive charged surface: 328.606	Negative charged surface: 82.3379	Volume: 208.75
Hydrophobic surface: 387.705	Hydrophilic surface: 23.239

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.