MMsINC Database Search


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MMsINC code: MMs03960571

Type: Neutral
Formula: C₂₁H₂₆N₄O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)COCC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C21H26N4O4/c1-28-18-7-5-17(6-8-18)14-23-20(26)15-29-16-21(27)25-12-10-24(11-13-25)19-4-2-3-9-22-19/h2-9H,10-16H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.106 kcal/mol

Physical Properties
Molecular Weight: 398.463 g/mol	logS: -2.71432	SlogP: 1.3382	Reactive groups: 0

Topological Properties
Globularity: 0.0282352	Sterimol/B1: 2.25688	Sterimol/B2: 3.87636	Sterimol/B3: 3.88181
Sterimol/B4: 6.84014	Sterimol/L: 23.8422

Surface and Volume Properties
Accessible surface: 732.476	Positive charged surface: 544.378	Negative charged surface: 188.098	Volume: 384.125
Hydrophobic surface: 598.427	Hydrophilic surface: 134.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.