MMsINC Database Search


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MMsINC code: MMs00843326

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NC(C)C)CCc1ccc(cc1)C

InChI:

InChI=1/C17H24N2O2/c1-12(2)18-17(21)15-10-16(20)19(11-15)9-8-14-6-4-13(3)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,18,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.517 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -2.57464	SlogP: 1.91059	Reactive groups: 0

Topological Properties
Globularity: 0.0273814	Sterimol/B1: 2.98948	Sterimol/B2: 3.33604	Sterimol/B3: 3.41661
Sterimol/B4: 5.30948	Sterimol/L: 18.9321

Surface and Volume Properties
Accessible surface: 586.901	Positive charged surface: 391.406	Negative charged surface: 195.495	Volume: 301.625
Hydrophobic surface: 473.143	Hydrophilic surface: 113.758

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.