MMsINC Database Search


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MMsINC code: MMs02700919

Type: Neutral
Formula: C₂₀H₂₁N₂O+

SMILES:

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

InChI:

InChI=1/C20H21N2O/c1-3-8-17(9-4-1)19-16-21(20-12-7-13-22(19)20)14-15-23-18-10-5-2-6-11-18/h1-6,8-11,16H,7,12-15H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5925 kcal/mol

Physical Properties
Molecular Weight: 305.401 g/mol	logS: -4.21009	SlogP: 4.00057	Reactive groups: 0

Topological Properties
Globularity: 0.0762411	Sterimol/B1: 3.16962	Sterimol/B2: 3.91587	Sterimol/B3: 4.3581
Sterimol/B4: 8.09368	Sterimol/L: 17.464

Surface and Volume Properties
Accessible surface: 587.989	Positive charged surface: 389.285	Negative charged surface: 198.704	Volume: 318.375
Hydrophobic surface: 542.866	Hydrophilic surface: 45.123

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.