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MMsINC code: MMs02984958

Type: Neutral
Formula: C₂₀H₂₅N₅O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)CN1CCN(CC1)c1nc(cc(n1)C)C)C

InChI:

InChI=1/C20H25N5O3/c1-14-12-15(2)22-20(21-14)25-10-8-24(9-11-25)13-18(26)23-17-7-5-4-6-16(17)19(27)28-3/h4-7,12H,8-11,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.91 kcal/mol

Physical Properties
Molecular Weight: 383.452 g/mol	logS: -3.86856	SlogP: 1.64074	Reactive groups: 0

Topological Properties
Globularity: 0.0778531	Sterimol/B1: 2.14528	Sterimol/B2: 3.90961	Sterimol/B3: 5.73822
Sterimol/B4: 6.84342	Sterimol/L: 19.7696

Surface and Volume Properties
Accessible surface: 694.391	Positive charged surface: 522.566	Negative charged surface: 171.825	Volume: 370.25
Hydrophobic surface: 609.5	Hydrophilic surface: 84.891

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

MMs02984959
PUBCHEM-ZINC03043081