MMsINC Database Search


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MMsINC code: MMs01261714

Type: Neutral
Formula: C₁₆H₂₅N₃O₃

SMILES:

O(C)c1ccc(cc1)CCNC(=O)C(NC(=O)N)CC(C)C

InChI:

InChI=1/C16H25N3O3/c1-11(2)10-14(19-16(17)21)15(20)18-9-8-12-4-6-13(22-3)7-5-12/h4-7,11,14H,8-10H2,1-3H3,(H,18,20)(H3,17,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5252 kcal/mol

Physical Properties
Molecular Weight: 307.394 g/mol	logS: -3.32206	SlogP: 1.43687	Reactive groups: 0

Topological Properties
Globularity: 0.0653585	Sterimol/B1: 2.23553	Sterimol/B2: 3.50222	Sterimol/B3: 4.85316
Sterimol/B4: 6.94131	Sterimol/L: 18.1875

Surface and Volume Properties
Accessible surface: 599.445	Positive charged surface: 423.752	Negative charged surface: 175.693	Volume: 309.75
Hydrophobic surface: 399.043	Hydrophilic surface: 200.402

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.