MMsINC Database Search


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MMsINC code: MMs01417272

Type: Neutral
Formula: C₁₅H₂₁N₃O₄

SMILES:

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

InChI:

InChI=1/C15H21N3O4/c1-4-18(5-2)12-8-6-11(7-9-12)14(20)22-10(3)13(19)17-15(16)21/h6-10H,4-5H2,1-3H3,(H3,16,17,19,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5526 kcal/mol

Physical Properties
Molecular Weight: 307.35 g/mol	logS: -3.18274	SlogP: 1.273	Reactive groups: 0

Topological Properties
Globularity: 0.0564881	Sterimol/B1: 2.53058	Sterimol/B2: 2.74091	Sterimol/B3: 4.77972
Sterimol/B4: 6.52457	Sterimol/L: 17.5697

Surface and Volume Properties
Accessible surface: 572.945	Positive charged surface: 373.403	Negative charged surface: 199.542	Volume: 296.125
Hydrophobic surface: 307.033	Hydrophilic surface: 265.912

Pharmacophoric Properties
Hydrogen bond donors: 2	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.