MMsINC Database Search


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MMsINC code: MMs02023427

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C(C(=O)N1C(CCCC1C)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H22N2O2/c1-11-7-6-8-12(2)20(11)18(22)17(21)16-13(3)19-15-10-5-4-9-14(15)16/h4-5,9-12,19H,6-8H2,1-3H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.28 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.76823	SlogP: 3.44852	Reactive groups: 0

Topological Properties
Globularity: 0.101665	Sterimol/B1: 2.20869	Sterimol/B2: 2.76435	Sterimol/B3: 4.25507
Sterimol/B4: 6.87792	Sterimol/L: 14.7922

Surface and Volume Properties
Accessible surface: 506.577	Positive charged surface: 326.419	Negative charged surface: 176.599	Volume: 294.25
Hydrophobic surface: 417.377	Hydrophilic surface: 89.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.