MMsINC Database Search


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MMsINC code: MMs00144432

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)NC1CCCCC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.50967 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -4.32557	SlogP: 3.5842	Reactive groups: 0

Topological Properties
Globularity: 0.0929114	Sterimol/B1: 2.4278	Sterimol/B2: 2.55337	Sterimol/B3: 5.07173
Sterimol/B4: 10.7694	Sterimol/L: 15.2921

Surface and Volume Properties
Accessible surface: 619.972	Positive charged surface: 466.043	Negative charged surface: 153.929	Volume: 356.375
Hydrophobic surface: 529.414	Hydrophilic surface: 90.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.