MMsINC Database Search


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MMsINC code: MMs00905964

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O=C1N(C(CC(C)C)C(=O)NC(CC)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H24N2O3/c1-5-12(4)19-16(21)15(10-11(2)3)20-17(22)13-8-6-7-9-14(13)18(20)23/h6-9,11-12,15H,5,10H2,1-4H3,(H,19,21)/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7434 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -4.52291	SlogP: 2.612	Reactive groups: 0

Topological Properties
Globularity: 0.158395	Sterimol/B1: 2.63964	Sterimol/B2: 4.63581	Sterimol/B3: 5.7189
Sterimol/B4: 6.20996	Sterimol/L: 15.1424

Surface and Volume Properties
Accessible surface: 578.859	Positive charged surface: 358.225	Negative charged surface: 220.635	Volume: 319.375
Hydrophobic surface: 417.217	Hydrophilic surface: 161.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.