MMsINC Database Search


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MMsINC code: MMs00117138

Type: Neutral
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(CC(O)Cn1c2c([n+](c1)CC)cccc2)c1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.579 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -5.04196	SlogP: 4.0448	Reactive groups: 0

Topological Properties
Globularity: 0.0374282	Sterimol/B1: 2.17155	Sterimol/B2: 2.70435	Sterimol/B3: 4.90022
Sterimol/B4: 7.9237	Sterimol/L: 19.2525

Surface and Volume Properties
Accessible surface: 643.687	Positive charged surface: 449.778	Negative charged surface: 193.908	Volume: 355.625
Hydrophobic surface: 510.802	Hydrophilic surface: 132.885

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.