MMsINC Database Search


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MMsINC code: MMs02004035

Type: Neutral
Formula: C₂₁H₂₅N₂O+

SMILES:

OC1(N2C(=[N+](C1)c1ccc(cc1)CC)CCCC2)c1ccccc1

InChI:

InChI=1/C21H25N2O/c1-2-17-11-13-19(14-12-17)22-16-21(24,18-8-4-3-5-9-18)23-15-7-6-10-20(22)23/h3-5,8-9,11-14,24H,2,6-7,10,15-16H2,1H3/q+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3324 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -4.63897	SlogP: 3.94777	Reactive groups: 0

Topological Properties
Globularity: 0.15987	Sterimol/B1: 3.86441	Sterimol/B2: 4.30116	Sterimol/B3: 4.46002
Sterimol/B4: 7.30504	Sterimol/L: 14.9179

Surface and Volume Properties
Accessible surface: 580.702	Positive charged surface: 396.869	Negative charged surface: 183.833	Volume: 335.5
Hydrophobic surface: 511.31	Hydrophilic surface: 69.392

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.