MMsINC Database Search


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MMsINC code: MMs02047762

Type: Neutral
Formula: C₁₄H₁₉N₃O₃

SMILES:

O=C1N(CC(NC(=O)NCCO)C1)c1ccc(cc1)C

InChI:

InChI=1/C14H19N3O3/c1-10-2-4-12(5-3-10)17-9-11(8-13(17)19)16-14(20)15-6-7-18/h2-5,11,18H,6-9H2,1H3,(H2,15,16,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7139 kcal/mol

Physical Properties
Molecular Weight: 277.324 g/mol	logS: -1.79691	SlogP: 0.39182	Reactive groups: 1

Topological Properties
Globularity: 0.0263912	Sterimol/B1: 3.12713	Sterimol/B2: 3.26478	Sterimol/B3: 3.29323
Sterimol/B4: 5.37249	Sterimol/L: 18.2524

Surface and Volume Properties
Accessible surface: 540.04	Positive charged surface: 375.149	Negative charged surface: 164.891	Volume: 267
Hydrophobic surface: 389.113	Hydrophilic surface: 150.927

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.