MMsINC Database Search


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MMsINC code: MMs00174167

Type: Neutral
Formula: C₁₇H₂₅N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)N1CC(CC(C1)C)C)C

InChI:

InChI=1/C17H25N5O2/c1-10(2)7-22-13-14(20(5)17(24)19-15(13)23)18-16(22)21-8-11(3)6-12(4)9-21/h11-12H,1,6-9H2,2-5H3,(H,19,23,24)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8514 kcal/mol

Physical Properties
Molecular Weight: 331.42 g/mol	logS: -2.99434	SlogP: 2.5075	Reactive groups: 0

Topological Properties
Globularity: 0.19142	Sterimol/B1: 2.15004	Sterimol/B2: 4.91771	Sterimol/B3: 6.46299
Sterimol/B4: 6.70446	Sterimol/L: 14.0168

Surface and Volume Properties
Accessible surface: 555.108	Positive charged surface: 414.54	Negative charged surface: 140.568	Volume: 326.25
Hydrophobic surface: 355.503	Hydrophilic surface: 199.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.