MMsINC Database Search


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MMsINC code: MMs02819159

Type: Neutral
Formula: C₁₅H₁₇N₂+

SMILES:

[n+]1(c2c(c3c(n(C)c(C)c3C)cc2)ccc1)C

InChI:

InChI=1/C15H17N2/c1-10-11(2)17(4)14-8-7-13-12(15(10)14)6-5-9-16(13)3/h5-9H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0218 kcal/mol

Physical Properties
Molecular Weight: 225.315 g/mol	logS: -2.50081	SlogP: 3.49124	Reactive groups: 0

Topological Properties
Globularity: 0.0208595	Sterimol/B1: 2.13637	Sterimol/B2: 2.50725	Sterimol/B3: 2.52518
Sterimol/B4: 7.14473	Sterimol/L: 12.7963

Surface and Volume Properties
Accessible surface: 443.322	Positive charged surface: 315.926	Negative charged surface: 116.438	Volume: 243.375
Hydrophobic surface: 391.044	Hydrophilic surface: 52.278

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.