MMsINC Database Search


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MMsINC code: MMs02004119

Type: Neutral
Formula: C₂₁H₂₅N₂O₂+

SMILES:

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

InChI:

InChI=1/C21H25N2O2/c1-16-6-5-7-18(14-16)22-15-21(24,23-13-4-3-8-20(22)23)17-9-11-19(25-2)12-10-17/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)=101.747 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -4.17413	SlogP: 3.70242	Reactive groups: 0

Topological Properties
Globularity: 0.229676	Sterimol/B1: 2.87312	Sterimol/B2: 4.04727	Sterimol/B3: 5.06529
Sterimol/B4: 7.35235	Sterimol/L: 15.8858

Surface and Volume Properties
Accessible surface: 595.366	Positive charged surface: 426.646	Negative charged surface: 168.72	Volume: 345.875
Hydrophobic surface: 539.843	Hydrophilic surface: 55.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.