MMsINC Database Search


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MMsINC code: MMs00071816

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCCC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H24N2O2/c1-12(2)8-9-18-17(21)14-10-16(20)19(11-14)15-6-4-13(3)5-7-15/h4-7,12,14H,8-11H2,1-3H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6373 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -3.47413	SlogP: 2.51022	Reactive groups: 0

Topological Properties
Globularity: 0.0636763	Sterimol/B1: 2.63302	Sterimol/B2: 3.39812	Sterimol/B3: 4.49601
Sterimol/B4: 6.52955	Sterimol/L: 18.129

Surface and Volume Properties
Accessible surface: 574.687	Positive charged surface: 385.616	Negative charged surface: 189.071	Volume: 302.5
Hydrophobic surface: 463.287	Hydrophilic surface: 111.4

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: no related molecules available.