MMsINC Database Search


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MMsINC code: MMs00731453

Type: Neutral
Formula: C₂₀H₂₃N₅O

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C20H23N5O/c1-24(2)16-9-7-15(8-10-16)21-20-22-18-6-4-3-5-17(18)19(23-20)25-11-13-26-14-12-25/h3-10H,11-14H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.232 kcal/mol

Physical Properties
Molecular Weight: 349.438 g/mol	logS: -4.81404	SlogP: 3.276	Reactive groups: 0

Topological Properties
Globularity: 0.0464028	Sterimol/B1: 3.07458	Sterimol/B2: 4.25448	Sterimol/B3: 5.47017
Sterimol/B4: 5.48091	Sterimol/L: 17.1913

Surface and Volume Properties
Accessible surface: 618.892	Positive charged surface: 481.388	Negative charged surface: 134.411	Volume: 345.125
Hydrophobic surface: 553.022	Hydrophilic surface: 65.87

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.