MMsINC Database Search


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MMsINC code: MMs00440606

Type: Ionized
Formula: C₂₃H₃₀NO+

SMILES:

O(CC)c1ccccc1C[NH+]1C2CC(CC1CC2)c1ccc(cc1)C

InChI:

InChI=1/C23H29NO/c1-3-25-23-7-5-4-6-19(23)16-24-21-12-13-22(24)15-20(14-21)18-10-8-17(2)9-11-18/h4-11,20-22H,3,12-16H2,1-2H3/p+1/t20-,21-,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0307 kcal/mol

Physical Properties
Molecular Weight: 336.499 g/mol	logS: -4.89214	SlogP: 4.15362	Reactive groups: 0

Topological Properties
Globularity: 0.124305	Sterimol/B1: 2.42071	Sterimol/B2: 2.52681	Sterimol/B3: 5.46335
Sterimol/B4: 8.41816	Sterimol/L: 16.6756

Surface and Volume Properties
Accessible surface: 610.364	Positive charged surface: 415.567	Negative charged surface: 194.797	Volume: 369.5
Hydrophobic surface: 584.836	Hydrophilic surface: 25.528

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00440605
ASINEX-ZINC05059311