MMsINC Database Search


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MMsINC code: MMs00942994

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)CN1N=C(CCC1=O)c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O4/c1-14-2-5-16(6-3-14)17-7-9-21(26)24(23-17)12-20(25)22-11-15-4-8-18-19(10-15)28-13-27-18/h2-6,8,10H,7,9,11-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4564 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.24523	SlogP: 2.63302	Reactive groups: 0

Topological Properties
Globularity: 0.0211595	Sterimol/B1: 2.36113	Sterimol/B2: 3.06819	Sterimol/B3: 3.40578
Sterimol/B4: 9.17948	Sterimol/L: 19.7417

Surface and Volume Properties
Accessible surface: 667.489	Positive charged surface: 431.936	Negative charged surface: 235.554	Volume: 357.25
Hydrophobic surface: 514.432	Hydrophilic surface: 153.057

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.