MMsINC Database Search


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MMsINC code: MMs02871001

Type: Neutral
Formula: C₁₇H₂₈N₂O

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)CCCCCC

InChI:

InChI=1/C17H28N2O/c1-4-7-8-9-10-17(20)18-15-11-13-16(14-12-15)19(5-2)6-3/h11-14H,4-10H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2731 kcal/mol

Physical Properties
Molecular Weight: 276.424 g/mol	logS: -4.43881	SlogP: 4.4417	Reactive groups: 0

Topological Properties
Globularity: 0.0361271	Sterimol/B1: 3.00988	Sterimol/B2: 3.90508	Sterimol/B3: 4.21454
Sterimol/B4: 5.2421	Sterimol/L: 19.4635

Surface and Volume Properties
Accessible surface: 606.346	Positive charged surface: 450.571	Negative charged surface: 155.776	Volume: 310.75
Hydrophobic surface: 477.171	Hydrophilic surface: 129.175

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

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.