MMsINC Database Search


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MMsINC code: MMs00820957

Type: Neutral
Formula: C₂₁H₃₀N₂+2

SMILES:

[NH+](Cc1ccccc1)(CC[NH+](C)C)C\C(=C/c1ccccc1)\C

InChI:

InChI=1/C21H28N2/c1-19(16-20-10-6-4-7-11-20)17-23(15-14-22(2)3)18-21-12-8-5-9-13-21/h4-13,16H,14-15,17-18H2,1-3H3/p+2/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9843 kcal/mol

Physical Properties
Molecular Weight: 310.485 g/mol	logS: -3.39611	SlogP: 1.5859	Reactive groups: 0

Topological Properties
Globularity: 0.140071	Sterimol/B1: 2.69623	Sterimol/B2: 4.32969	Sterimol/B3: 5.57014
Sterimol/B4: 7.10442	Sterimol/L: 16.4885

Surface and Volume Properties
Accessible surface: 624.073	Positive charged surface: 450.677	Negative charged surface: 173.396	Volume: 360.375
Hydrophobic surface: 553.073	Hydrophilic surface: 71

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

MMs00820959
CHEMBRIDGE-ZINC04988868