MMsINC Database Search


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MMsINC code: MMs01717376

Type: Neutral
Formula: C₂₁H₂₅N₂O+

SMILES:

OC1([N+](=C2N(C1)CCCCC2)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25N2O/c24-21(19-12-6-2-7-13-19)17-22-15-9-3-8-14-20(22)23(21)16-18-10-4-1-5-11-18/h1-2,4-7,10-13,24H,3,8-9,14-17H2/q+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.997 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -3.79564	SlogP: 3.9104	Reactive groups: 0

Topological Properties
Globularity: 0.202158	Sterimol/B1: 2.79955	Sterimol/B2: 3.37846	Sterimol/B3: 4.80981
Sterimol/B4: 7.8493	Sterimol/L: 13.0563

Surface and Volume Properties
Accessible surface: 527.942	Positive charged surface: 371.109	Negative charged surface: 156.833	Volume: 333.625
Hydrophobic surface: 475.499	Hydrophilic surface: 52.443

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

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.