MMsINC Database Search


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MMsINC code: MMs03465313

Type: Neutral
Formula: C₁₄H₁₈N₂

SMILES:

[nH]1cccc1\C=C\C1N(C=C(C=C1)CC)C

InChI:

InChI=1/C14H18N2/c1-3-12-6-8-14(16(2)11-12)9-7-13-5-4-10-15-13/h4-11,14-15H,3H2,1-2H3/b9-7+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.77 kcal/mol

Physical Properties
Molecular Weight: 214.312 g/mol	logS: -1.81769	SlogP: 3.192	Reactive groups: 0

Topological Properties
Globularity: 0.135997	Sterimol/B1: 2.29567	Sterimol/B2: 3.2884	Sterimol/B3: 4.62263
Sterimol/B4: 7.78589	Sterimol/L: 13.5075

Surface and Volume Properties
Accessible surface: 479.239	Positive charged surface: 317.685	Negative charged surface: 161.554	Volume: 239.5
Hydrophobic surface: 397.26	Hydrophilic surface: 81.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.