MMsINC Database Search


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MMsINC code: MMs02302002

Type: Neutral
Formula: C₁₇H₂₂N+

SMILES:

[NH+](C(Cc1ccccc1)c1ccccc1)(CC)C

InChI:

InChI=1/C17H21N/c1-3-18(2)17(16-12-8-5-9-13-16)14-15-10-6-4-7-11-15/h4-13,17H,3,14H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.721 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -3.38852	SlogP: 2.60047	Reactive groups: 0

Topological Properties
Globularity: 0.232219	Sterimol/B1: 2.25345	Sterimol/B2: 4.25894	Sterimol/B3: 4.68642
Sterimol/B4: 6.9489	Sterimol/L: 14.4548

Surface and Volume Properties
Accessible surface: 492.986	Positive charged surface: 325.496	Negative charged surface: 167.489	Volume: 278.625
Hydrophobic surface: 445.769	Hydrophilic surface: 47.217

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02302003
NCID-ZINC01665860