MMsINC Database Search


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MMsINC code: MMs00845734

Type: Neutral
Formula: C₁₇H₂₆N₂O

SMILES:

O=C(NC1CCCCC1)C(N(C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H26N2O/c1-13-9-11-14(12-10-13)16(19(2)3)17(20)18-15-7-5-4-6-8-15/h9-12,15-16H,4-8H2,1-3H3,(H,18,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0735 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -3.37396	SlogP: 3.14212	Reactive groups: 0

Topological Properties
Globularity: 0.118269	Sterimol/B1: 2.31173	Sterimol/B2: 3.44071	Sterimol/B3: 3.81642
Sterimol/B4: 9.41108	Sterimol/L: 13.9041

Surface and Volume Properties
Accessible surface: 553.016	Positive charged surface: 428.601	Negative charged surface: 124.415	Volume: 297.25
Hydrophobic surface: 530.007	Hydrophilic surface: 23.009

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

MMs00845735
CHEMDIV-ZINC00246209