MMsINC Database Search


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MMsINC code: MMs01948769

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O=C(Nc1ccc(N2CCN(CC2)C(=O)C)cc1)c1n[nH]c2c1CCCC2

InChI:

InChI=1/C20H25N5O2/c1-14(26)24-10-12-25(13-11-24)16-8-6-15(7-9-16)21-20(27)19-17-4-2-3-5-18(17)22-23-19/h6-9H,2-5,10-13H2,1H3,(H,21,27)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.828 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -3.18283	SlogP: 2.20924	Reactive groups: 0

Topological Properties
Globularity: 0.0291628	Sterimol/B1: 2.42462	Sterimol/B2: 3.4836	Sterimol/B3: 3.60782
Sterimol/B4: 7.14122	Sterimol/L: 19.9367

Surface and Volume Properties
Accessible surface: 636.823	Positive charged surface: 470.721	Negative charged surface: 166.102	Volume: 352
Hydrophobic surface: 479.102	Hydrophilic surface: 157.721

Pharmacophoric Properties
Hydrogen bond donors: 3	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.