MMsINC Database Search


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MMsINC code: MMs00075727

Type: Neutral
Formula: C₁₇H₂₄N₂O

SMILES:

OC(C)c1nc2c(n1CCC1CCCCC1)cccc2

InChI:

InChI=1/C17H24N2O/c1-13(20)17-18-15-9-5-6-10-16(15)19(17)12-11-14-7-3-2-4-8-14/h5-6,9-10,13-14,20H,2-4,7-8,11-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6386 kcal/mol

Physical Properties
Molecular Weight: 272.392 g/mol	logS: -4.63168	SlogP: 4.4219	Reactive groups: 0

Topological Properties
Globularity: 0.0909637	Sterimol/B1: 2.23414	Sterimol/B2: 2.6765	Sterimol/B3: 4.46018
Sterimol/B4: 8.47704	Sterimol/L: 14.9036

Surface and Volume Properties
Accessible surface: 528.899	Positive charged surface: 366.53	Negative charged surface: 162.368	Volume: 287.25
Hydrophobic surface: 438.856	Hydrophilic surface: 90.043

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