MMsINC Database Search


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MMsINC code: MMs02652274

Type: Neutral
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2[n+](c1)C)C)c1c(cccc1C)C

InChI:

InChI=1/C21H27N2O2/c1-14-7-6-8-15(2)21(14)25-12-18(24)11-23-13-22(5)19-9-16(3)17(4)10-20(19)23/h6-10,13,18,24H,11-12H2,1-5H3/q+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9312 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -4.47917	SlogP: 3.76498	Reactive groups: 0

Topological Properties
Globularity: 0.0292577	Sterimol/B1: 2.60026	Sterimol/B2: 2.98659	Sterimol/B3: 3.5454
Sterimol/B4: 8.41929	Sterimol/L: 17.4788

Surface and Volume Properties
Accessible surface: 635.855	Positive charged surface: 442.658	Negative charged surface: 193.197	Volume: 357.375
Hydrophobic surface: 546.129	Hydrophilic surface: 89.726

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.