MMsINC Database Search


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MMsINC code: MMs02700807

Type: Neutral
Formula: C₂₁H₂₃N₂O+

SMILES:

O(CC[n+]1cc(n2CCCc12)-c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C21H23N2O/c1-17-9-11-18(12-10-17)20-16-22(21-8-5-13-23(20)21)14-15-24-19-6-3-2-4-7-19/h2-4,6-7,9-12,16H,5,8,13-15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9931 kcal/mol

Physical Properties
Molecular Weight: 319.428 g/mol	logS: -4.68401	SlogP: 4.30899	Reactive groups: 0

Topological Properties
Globularity: 0.0652223	Sterimol/B1: 2.57228	Sterimol/B2: 3.92682	Sterimol/B3: 4.37908
Sterimol/B4: 8.25709	Sterimol/L: 18.7817

Surface and Volume Properties
Accessible surface: 623.665	Positive charged surface: 414.035	Negative charged surface: 209.631	Volume: 333.5
Hydrophobic surface: 579.801	Hydrophilic surface: 43.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.