MMsINC Database Search


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MMsINC code: MMs01733643

Type: Neutral
Formula: C₁₈H₁₇N₂+

SMILES:

[n+]1(c2n(cc1-c1ccccc1)CCC2)-c1ccccc1

InChI:

InChI=1/C18H17N2/c1-3-8-15(9-4-1)17-14-19-13-7-12-18(19)20(17)16-10-5-2-6-11-16/h1-6,8-11,14H,7,12-13H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.582 kcal/mol

Physical Properties
Molecular Weight: 261.348 g/mol	logS: -4.18923	SlogP: 3.64437	Reactive groups: 0

Topological Properties
Globularity: 0.0973073	Sterimol/B1: 2.97791	Sterimol/B2: 3.48822	Sterimol/B3: 3.92609
Sterimol/B4: 7.96917	Sterimol/L: 13.4524

Surface and Volume Properties
Accessible surface: 495.651	Positive charged surface: 337.753	Negative charged surface: 157.899	Volume: 272.75
Hydrophobic surface: 460.395	Hydrophilic surface: 35.256

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.