MMsINC Database Search


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MMsINC code: MMs00690773

Type: Tautomer
Formula: C₂₂H₃₀N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C\C=C\c1ccccc1)CCCc1ccccc1

InChI:

InChI=1/C22H28N2/c1-3-9-21(10-4-1)13-7-15-23-17-19-24(20-18-23)16-8-14-22-11-5-2-6-12-22/h1-7,9-13H,8,14-20H2/p+2/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.284 kcal/mol

Physical Properties
Molecular Weight: 322.496 g/mol	logS: -3.79124	SlogP: 1.11597	Reactive groups: 0

Topological Properties
Globularity: 0.0551413	Sterimol/B1: 2.75784	Sterimol/B2: 2.944	Sterimol/B3: 4.75725
Sterimol/B4: 8.12777	Sterimol/L: 19.3072

Surface and Volume Properties
Accessible surface: 670.961	Positive charged surface: 474.983	Negative charged surface: 195.978	Volume: 368.375
Hydrophobic surface: 615.534	Hydrophilic surface: 55.427

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:

MMs00690772
CHEMBRIDGE-ZINC01226501