MMsINC Database Search


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MMsINC code: MMs01264045

Type: Neutral
Formula: C₁₅H₂₃N₃O₃

SMILES:

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

InChI:

InChI=1/C15H23N3O3/c1-10(2)13(18-15(16)20)14(19)17-9-8-11-4-6-12(21-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,17,19)(H3,16,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9964 kcal/mol

Physical Properties
Molecular Weight: 293.367 g/mol	logS: -2.49339	SlogP: 1.04677	Reactive groups: 0

Topological Properties
Globularity: 0.0480716	Sterimol/B1: 1.969	Sterimol/B2: 2.48682	Sterimol/B3: 4.82638
Sterimol/B4: 6.0468	Sterimol/L: 18.035

Surface and Volume Properties
Accessible surface: 571.227	Positive charged surface: 405.507	Negative charged surface: 165.721	Volume: 293.375
Hydrophobic surface: 380.833	Hydrophilic surface: 190.394

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.