MMsINC Database Search


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MMsINC code: MMs00848935

Type: Neutral
Formula: C₁₇H₂₆N₂O

SMILES:

O=C(NC1CCCC1)C(N(CC)CC)c1ccccc1

InChI:

InChI=1/C17H26N2O/c1-3-19(4-2)16(14-10-6-5-7-11-14)17(20)18-15-12-8-9-13-15/h5-7,10-11,15-16H,3-4,8-9,12-13H2,1-2H3,(H,18,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.897 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -3.03924	SlogP: 3.2238	Reactive groups: 0

Topological Properties
Globularity: 0.129206	Sterimol/B1: 3.04827	Sterimol/B2: 3.74282	Sterimol/B3: 4.48695
Sterimol/B4: 6.00498	Sterimol/L: 13.325

Surface and Volume Properties
Accessible surface: 521.996	Positive charged surface: 381.701	Negative charged surface: 140.294	Volume: 294.375
Hydrophobic surface: 469.855	Hydrophilic surface: 52.141

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

MMs00848936
CHEMDIV-ZINC00270268