MMsINC Database Search


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MMsINC code: MMs03147963

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[n+]1(cc(ccc1\C=C\c1cc[nH]c1)CC)C

InChI:

InChI=1/C14H16N2/c1-3-12-4-6-14(16(2)11-12)7-5-13-8-9-15-10-13/h4-11H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4434 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -1.51547	SlogP: 2.93117	Reactive groups: 0

Topological Properties
Globularity: 0.0266575	Sterimol/B1: 2.08531	Sterimol/B2: 3.42085	Sterimol/B3: 3.53236
Sterimol/B4: 5.22589	Sterimol/L: 15.7141

Surface and Volume Properties
Accessible surface: 469.557	Positive charged surface: 306.365	Negative charged surface: 163.191	Volume: 234.75
Hydrophobic surface: 327.674	Hydrophilic surface: 141.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.