MMsINC Database Search


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MMsINC code: MMs01358670

Type: Neutral
Formula: C₁₅H₂₁N₃O₄

SMILES:

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

InChI:

InChI=1/C15H21N3O4/c1-4-9(2)12(18-15(16)21)13(19)17-11-7-5-10(6-8-11)14(20)22-3/h5-9,12H,4H2,1-3H3,(H,17,19)(H3,16,18,21)/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2908 kcal/mol

Physical Properties
Molecular Weight: 307.35 g/mol	logS: -3.33445	SlogP: 1.4947	Reactive groups: 0

Topological Properties
Globularity: 0.0824149	Sterimol/B1: 2.27497	Sterimol/B2: 3.62601	Sterimol/B3: 4.7926
Sterimol/B4: 5.81643	Sterimol/L: 16.6163

Surface and Volume Properties
Accessible surface: 551.104	Positive charged surface: 383.742	Negative charged surface: 167.362	Volume: 292.375
Hydrophobic surface: 340.54	Hydrophilic surface: 210.564

Pharmacophoric Properties
Hydrogen bond donors: 3	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.