MMsINC Database Search


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MMsINC code: MMs00666083

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CCCCC1)C

InChI:

InChI=1/C20H25N5O2/c1-14-9-5-6-10-15(14)13-25-16-17(22(2)20(27)23(3)18(16)26)21-19(25)24-11-7-4-8-12-24/h5-6,9-10H,4,7-8,11-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0661 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -4.21345	SlogP: 3.13832	Reactive groups: 0

Topological Properties
Globularity: 0.16871	Sterimol/B1: 2.59932	Sterimol/B2: 3.30609	Sterimol/B3: 5.17594
Sterimol/B4: 9.58858	Sterimol/L: 14.6508

Surface and Volume Properties
Accessible surface: 601.719	Positive charged surface: 460.938	Negative charged surface: 140.781	Volume: 355.125
Hydrophobic surface: 514.081	Hydrophilic surface: 87.638

Pharmacophoric Properties
Hydrogen bond donors: 0	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.