MMsINC Database Search


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MMsINC code: MMs03388316

Type: Neutral
Formula: C₁₇H₂₄N₂O

SMILES:

O=C(n1c2cc(C)c(cc2nc1)C)C(CCCC)CC

InChI:

InChI=1/C17H24N2O/c1-5-7-8-14(6-2)17(20)19-11-18-15-9-12(3)13(4)10-16(15)19/h9-11,14H,5-8H2,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1916 kcal/mol

Physical Properties
Molecular Weight: 272.392 g/mol	logS: -5.50552	SlogP: 4.50974	Reactive groups: 0

Topological Properties
Globularity: 0.0505253	Sterimol/B1: 2.43689	Sterimol/B2: 3.5311	Sterimol/B3: 4.22335
Sterimol/B4: 5.48236	Sterimol/L: 17.0144

Surface and Volume Properties
Accessible surface: 539.294	Positive charged surface: 358.59	Negative charged surface: 180.704	Volume: 291
Hydrophobic surface: 448.919	Hydrophilic surface: 90.375

Pharmacophoric Properties
Hydrogen bond donors: 0	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.