MMsINC Database Search


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MMsINC code: MMs01139034

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O(C)c1ccccc1NC(=O)N1Cc2c(nc(nc2N2CCCC2)C)CC1

InChI:

InChI=1/C20H25N5O2/c1-14-21-16-9-12-25(13-15(16)19(22-14)24-10-5-6-11-24)20(26)23-17-7-3-4-8-18(17)27-2/h3-4,7-8H,5-6,9-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.692 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -3.16347	SlogP: 3.25039	Reactive groups: 0

Topological Properties
Globularity: 0.0699055	Sterimol/B1: 2.57366	Sterimol/B2: 3.96566	Sterimol/B3: 5.0714
Sterimol/B4: 7.43552	Sterimol/L: 16.5865

Surface and Volume Properties
Accessible surface: 652.792	Positive charged surface: 501.161	Negative charged surface: 151.631	Volume: 358.25
Hydrophobic surface: 580.816	Hydrophilic surface: 71.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.