MMsINC Database Search


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MMsINC code: MMs02004115

Type: Neutral
Formula: C₂₁H₂₅N₂O+

SMILES:

OC1(N2C(=[N+](C1)c1cc(ccc1)C)CCCC2)c1ccc(cc1)C

InChI:

InChI=1/C21H25N2O/c1-16-9-11-18(12-10-16)21(24)15-22(19-7-5-6-17(2)14-19)20-8-3-4-13-23(20)21/h5-7,9-12,14,24H,3-4,8,13,15H2,1-2H3/q+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0478 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -4.59767	SlogP: 4.00224	Reactive groups: 0

Topological Properties
Globularity: 0.259821	Sterimol/B1: 2.63977	Sterimol/B2: 2.92505	Sterimol/B3: 5.49614
Sterimol/B4: 8.30526	Sterimol/L: 14.5112

Surface and Volume Properties
Accessible surface: 585.068	Positive charged surface: 393.359	Negative charged surface: 191.709	Volume: 337.375
Hydrophobic surface: 541.089	Hydrophilic surface: 43.979

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.