MMsINC Database Search


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MMsINC code: MMs02678087

Type: Neutral
Formula: C₁₇H₂₆N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)N1C(CCCC1C)C

InChI:

InChI=1/C17H26N2O/c1-12(2)15-8-10-16(11-9-15)18-17(20)19-13(3)6-5-7-14(19)4/h8-14H,5-7H2,1-4H3,(H,18,20)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1368 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -4.23513	SlogP: 4.6048	Reactive groups: 0

Topological Properties
Globularity: 0.0632031	Sterimol/B1: 2.26836	Sterimol/B2: 2.58271	Sterimol/B3: 4.97787
Sterimol/B4: 6.5545	Sterimol/L: 15.7744

Surface and Volume Properties
Accessible surface: 542.645	Positive charged surface: 382.363	Negative charged surface: 160.282	Volume: 295.25
Hydrophobic surface: 446.801	Hydrophilic surface: 95.844

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

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.