MMsINC Database Search


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MMsINC code: MMs00652133

Type: Tautomer
Formula: C₂₁H₂₈N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C\C=C\c1ccccc1)Cc1ccc(cc1)C

InChI:

InChI=1/C21H26N2/c1-19-9-11-21(12-10-19)18-23-16-14-22(15-17-23)13-5-8-20-6-3-2-4-7-20/h2-12H,13-18H2,1H3/p+2/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.668 kcal/mol

Physical Properties
Molecular Weight: 308.469 g/mol	logS: -4.00192	SlogP: 1.25822	Reactive groups: 0

Topological Properties
Globularity: 0.0732522	Sterimol/B1: 2.15247	Sterimol/B2: 2.93308	Sterimol/B3: 4.67352
Sterimol/B4: 8.62653	Sterimol/L: 17.9823

Surface and Volume Properties
Accessible surface: 628.859	Positive charged surface: 448.411	Negative charged surface: 180.448	Volume: 349.875
Hydrophobic surface: 576.508	Hydrophilic surface: 52.351

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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Parent related molecule:

MMs00652132
CHEMBRIDGE-ZINC01018124