MMsINC Database Search


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MMsINC code: MMs03134558

Type: Neutral
Formula: C₁₇H₂₈N₂O

SMILES:

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

InChI:

InChI=1/C17H28N2O/c1-5-6-7-8-9-14(2)18-17(20)15-10-12-16(13-11-15)19(3)4/h10-14H,5-9H2,1-4H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5136 kcal/mol

Physical Properties
Molecular Weight: 276.424 g/mol	logS: -4.37549	SlogP: 3.8413	Reactive groups: 0

Topological Properties
Globularity: 0.062432	Sterimol/B1: 2.14889	Sterimol/B2: 2.95371	Sterimol/B3: 4.08653
Sterimol/B4: 9.40395	Sterimol/L: 16.9817

Surface and Volume Properties
Accessible surface: 598.82	Positive charged surface: 457.858	Negative charged surface: 140.961	Volume: 310.125
Hydrophobic surface: 523.998	Hydrophilic surface: 74.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.