MMsINC Database Search


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MMsINC code: MMs01293271

Type: Neutral
Formula: C₂₀H₂₇N₂+

SMILES:

[NH+](C(C)C1CC1)(Cc1ccccc1)CNc1ccc(cc1)C

InChI:

InChI=1/C20H26N2/c1-16-8-12-20(13-9-16)21-15-22(17(2)19-10-11-19)14-18-6-4-3-5-7-18/h3-9,12-13,17,19,21H,10-11,14-15H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3256 kcal/mol

Physical Properties
Molecular Weight: 295.45 g/mol	logS: -3.95808	SlogP: 3.51442	Reactive groups: 0

Topological Properties
Globularity: 0.261186	Sterimol/B1: 3.51011	Sterimol/B2: 5.25108	Sterimol/B3: 5.65038
Sterimol/B4: 5.81543	Sterimol/L: 13.7927

Surface and Volume Properties
Accessible surface: 564.693	Positive charged surface: 373.963	Negative charged surface: 190.73	Volume: 336.25
Hydrophobic surface: 492.941	Hydrophilic surface: 71.752

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs01293272
ENAMINE-ZINC03167972