MMsINC Database Search


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MMsINC code: MMs00174168

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2152 kcal/mol

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

Topological Properties
Globularity: 0.162563	Sterimol/B1: 2.49902	Sterimol/B2: 3.52588	Sterimol/B3: 5.77796
Sterimol/B4: 7.88888	Sterimol/L: 13.8823

Surface and Volume Properties
Accessible surface: 549.443	Positive charged surface: 411.097	Negative charged surface: 138.346	Volume: 324.375
Hydrophobic surface: 345.013	Hydrophilic surface: 204.43

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.