MMsINC Database Search


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MMsINC code: MMs00998483

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cc2ncn(c2cc1)CCCC

InChI:

InChI=1/C21H25N3O4/c1-5-6-9-24-13-22-16-12-15(7-8-17(16)24)23-21(25)14-10-18(26-2)20(28-4)19(11-14)27-3/h7-8,10-13H,5-6,9H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.162 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -4.86392	SlogP: 4.3809	Reactive groups: 0

Topological Properties
Globularity: 0.0470227	Sterimol/B1: 2.18605	Sterimol/B2: 5.75947	Sterimol/B3: 5.91047
Sterimol/B4: 6.15813	Sterimol/L: 20.7709

Surface and Volume Properties
Accessible surface: 693.698	Positive charged surface: 537.134	Negative charged surface: 156.564	Volume: 375.25
Hydrophobic surface: 586.537	Hydrophilic surface: 107.161

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.