MMsINC Database Search


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MMsINC code: MMs00258498

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C1CC(Cc2nc3c(cccc3)c(NCCC)c12)(C)C

InChI:

InChI=1/C18H22N2O/c1-4-9-19-17-12-7-5-6-8-13(12)20-14-10-18(2,3)11-15(21)16(14)17/h5-8H,4,9-11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.534 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.05469	SlogP: 4.21177	Reactive groups: 0

Topological Properties
Globularity: 0.0997778	Sterimol/B1: 2.35211	Sterimol/B2: 2.85459	Sterimol/B3: 4.36448
Sterimol/B4: 9.87305	Sterimol/L: 12.5362

Surface and Volume Properties
Accessible surface: 524.795	Positive charged surface: 351.607	Negative charged surface: 168.622	Volume: 292.375
Hydrophobic surface: 411.16	Hydrophilic surface: 113.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.