MMsINC Database Search


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MMsINC code: MMs02652276

Type: Neutral
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(CC(O)Cn1c2c([n+](C)c1C)cccc2)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H27N2O2/c1-15(2)17-9-11-19(12-10-17)25-14-18(24)13-23-16(3)22(4)20-7-5-6-8-21(20)23/h5-12,15,18,24H,13-14H2,1-4H3/q+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.453 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -4.70704	SlogP: 3.96312	Reactive groups: 0

Topological Properties
Globularity: 0.0403061	Sterimol/B1: 2.07654	Sterimol/B2: 2.68453	Sterimol/B3: 4.85521
Sterimol/B4: 8.47201	Sterimol/L: 18.6776

Surface and Volume Properties
Accessible surface: 640.301	Positive charged surface: 438.85	Negative charged surface: 201.451	Volume: 355.625
Hydrophobic surface: 519.11	Hydrophilic surface: 121.191

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.