MMsINC Database Search


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MMsINC code: MMs02339134

Type: Neutral
Formula: C₂₄H₃₅N₂O+

SMILES:

O=C(NCCCC)C(CC([N+](C)(C)C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H34N2O/c1-6-7-18-25-23(27)24(19-20(2)26(3,4)5,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,20H,6-7,18-19H2,1-5H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.122 kcal/mol

Physical Properties
Molecular Weight: 367.557 g/mol	logS: -4.45019	SlogP: 4.3738	Reactive groups: 0

Topological Properties
Globularity: 0.338007	Sterimol/B1: 3.47792	Sterimol/B2: 5.47996	Sterimol/B3: 6.51453
Sterimol/B4: 8.30615	Sterimol/L: 15.7662

Surface and Volume Properties
Accessible surface: 651.553	Positive charged surface: 480.089	Negative charged surface: 171.464	Volume: 401.25
Hydrophobic surface: 558.969	Hydrophilic surface: 92.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.