MMsINC Database Search


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MMsINC code: MMs01666004

Type: Neutral
Formula: C₂₁H₂₃N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC)COC(=O)c1ccc(cc1)C#N)CCCC

InChI:

InChI=1/C21H23N5O4/c1-3-5-11-26-18-17(19(27)24-21(26)29)25(10-4-2)16(23-18)13-30-20(28)15-8-6-14(12-22)7-9-15/h6-9H,3-5,10-11,13H2,1-2H3,(H,24,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.98713 kcal/mol

Physical Properties
Molecular Weight: 409.446 g/mol	logS: -4.69988	SlogP: 3.52448	Reactive groups: 0

Topological Properties
Globularity: 0.117695	Sterimol/B1: 2.42626	Sterimol/B2: 3.59678	Sterimol/B3: 5.21788
Sterimol/B4: 10.8269	Sterimol/L: 16.6049

Surface and Volume Properties
Accessible surface: 703.355	Positive charged surface: 443.239	Negative charged surface: 260.116	Volume: 385
Hydrophobic surface: 415.514	Hydrophilic surface: 287.841

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.