MMsINC Database Search


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MMsINC code: MMs03158585

Type: Neutral
Formula: C₁₇H₂₄N₂O

SMILES:

O=C(NC(CCCCC)C)c1[nH]c2c(cc(cc2)C)c1

InChI:

InChI=1/C17H24N2O/c1-4-5-6-7-13(3)18-17(20)16-11-14-10-12(2)8-9-15(14)19-16/h8-11,13,19H,4-7H2,1-3H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4976 kcal/mol

Physical Properties
Molecular Weight: 272.392 g/mol	logS: -4.8496	SlogP: 4.17492	Reactive groups: 0

Topological Properties
Globularity: 0.0528438	Sterimol/B1: 2.39511	Sterimol/B2: 3.08237	Sterimol/B3: 3.81596
Sterimol/B4: 8.56035	Sterimol/L: 17.3271

Surface and Volume Properties
Accessible surface: 578.097	Positive charged surface: 381.223	Negative charged surface: 191.334	Volume: 294.75
Hydrophobic surface: 476.59	Hydrophilic surface: 101.507

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