MMsINC Database Search


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MMsINC code: MMs01062922

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNC1CCC(CC1)C)C

InChI:

InChI=1/C18H24N2O2/c1-12-7-9-13(10-8-12)19-11-15-14-5-3-4-6-16(14)20(2)17(15)18(21)22/h3-6,12-13,19H,7-11H2,1-2H3,(H,21,22)/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2582 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.41797	SlogP: 4.1704	Reactive groups: 0

Topological Properties
Globularity: 0.0655547	Sterimol/B1: 2.24852	Sterimol/B2: 4.79163	Sterimol/B3: 5.2236
Sterimol/B4: 6.24038	Sterimol/L: 14.7261

Surface and Volume Properties
Accessible surface: 548.428	Positive charged surface: 390.998	Negative charged surface: 152.418	Volume: 305
Hydrophobic surface: 437.986	Hydrophilic surface: 110.442

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.