MMsINC Database Search


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MMsINC code: MMs02298878

Type: Neutral
Formula: C₂₀H₂₃N₂O₂+

SMILES:

Oc1cc2CC(n3c([n+](c4cc(O)ccc34)C)-c2cc1)CCCC

InChI:

InChI=1/C20H22N2O2/c1-3-4-5-14-10-13-11-15(23)6-8-17(13)20-21(2)19-12-16(24)7-9-18(19)22(14)20/h6-9,11-12,14,24H,3-5,10H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3835 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -5.27326	SlogP: 4.28607	Reactive groups: 0

Topological Properties
Globularity: 0.0989638	Sterimol/B1: 2.33932	Sterimol/B2: 2.55287	Sterimol/B3: 4.83444
Sterimol/B4: 9.41396	Sterimol/L: 14.4807

Surface and Volume Properties
Accessible surface: 577.16	Positive charged surface: 403.724	Negative charged surface: 173.436	Volume: 322.125
Hydrophobic surface: 414.114	Hydrophilic surface: 163.046

Pharmacophoric Properties
Hydrogen bond donors: 2	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.