MMsINC Database Search


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MMsINC code: MMs02337692

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O(C(=O)c1ccc(N)cc1)C(C(NC)C1CCCCC1)C

InChI:

InChI=1/C17H26N2O2/c1-12(16(19-2)13-6-4-3-5-7-13)21-17(20)14-8-10-15(18)11-9-14/h8-13,16,19H,3-7,18H2,1-2H3/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8942 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -3.75601	SlogP: 2.9824	Reactive groups: 0

Topological Properties
Globularity: 0.203056	Sterimol/B1: 1.969	Sterimol/B2: 3.28392	Sterimol/B3: 5.34357
Sterimol/B4: 8.55488	Sterimol/L: 13.9951

Surface and Volume Properties
Accessible surface: 537.739	Positive charged surface: 384.873	Negative charged surface: 152.866	Volume: 302.875
Hydrophobic surface: 412.482	Hydrophilic surface: 125.257

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02337693
NCID-ZINC01710501