MMsINC Database Search


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MMsINC code: MMs03417628

Type: Ionized
Formula: C₁₇H₂₃N₂+

SMILES:

[NH2+](C(Cc1ccccc1)c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C17H22N2/c1-18-17(13-14-7-5-4-6-8-14)15-9-11-16(12-10-15)19(2)3/h4-12,17-18H,13H2,1-3H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7165 kcal/mol

Physical Properties
Molecular Weight: 255.385 g/mol	logS: -2.85777	SlogP: 2.32507	Reactive groups: 0

Topological Properties
Globularity: 0.0974951	Sterimol/B1: 2.34495	Sterimol/B2: 3.37054	Sterimol/B3: 4.217
Sterimol/B4: 6.14463	Sterimol/L: 16.7044

Surface and Volume Properties
Accessible surface: 542.903	Positive charged surface: 410.868	Negative charged surface: 132.034	Volume: 288.125
Hydrophobic surface: 505.253	Hydrophilic surface: 37.65

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:

Parent related molecule:

MMs03417627
PUBCHEM-ZINC05852505