MMsINC Database Search


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MMsINC code: MMs00125717

Type: Neutral
Formula: C₁₇H₂₄N₂O

SMILES:

OC(c1ccc(cc1)C(C)C)c1n(C)c(nc1)CCC

InChI:

InChI=1/C17H24N2O/c1-5-6-16-18-11-15(19(16)4)17(20)14-9-7-13(8-10-14)12(2)3/h7-12,17,20H,5-6H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4004 kcal/mol

Physical Properties
Molecular Weight: 272.392 g/mol	logS: -3.78859	SlogP: 4.03237	Reactive groups: 0

Topological Properties
Globularity: 0.0941476	Sterimol/B1: 2.89187	Sterimol/B2: 3.25485	Sterimol/B3: 4.2276
Sterimol/B4: 6.23356	Sterimol/L: 17.3079

Surface and Volume Properties
Accessible surface: 547.637	Positive charged surface: 389.177	Negative charged surface: 158.459	Volume: 296.75
Hydrophobic surface: 425.702	Hydrophilic surface: 121.935

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.