MMsINC Database Search


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MMsINC code: MMs00077687

Type: Neutral
Formula: C₁₈H₂₅N₅O

SMILES:

O(CCC(C)C)c1ccc(NC(Nc2nc(cc(n2)C)C)=N)cc1

InChI:

InChI=1/C18H25N5O/c1-12(2)9-10-24-16-7-5-15(6-8-16)22-17(19)23-18-20-13(3)11-14(4)21-18/h5-8,11-12H,9-10H2,1-4H3,(H3,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2369 kcal/mol

Physical Properties
Molecular Weight: 327.432 g/mol	logS: -5.19399	SlogP: 3.97711	Reactive groups: 0

Topological Properties
Globularity: 0.0278646	Sterimol/B1: 3.48552	Sterimol/B2: 3.60196	Sterimol/B3: 4.15519
Sterimol/B4: 6.61326	Sterimol/L: 20.2709

Surface and Volume Properties
Accessible surface: 652.399	Positive charged surface: 455.239	Negative charged surface: 197.16	Volume: 336.25
Hydrophobic surface: 505.882	Hydrophilic surface: 146.517

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.