MMsINC Database Search


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MMsINC code: MMs02374865

Type: Neutral
Formula: C₁₅H₂₂N₄O

SMILES:

O(C)c1cc2c(nc(nc2N(C)C)N(CC)CC)cc1

InChI:

InChI=1/C15H22N4O/c1-6-19(7-2)15-16-13-9-8-11(20-5)10-12(13)14(17-15)18(3)4/h8-10H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.159 kcal/mol

Physical Properties
Molecular Weight: 274.368 g/mol	logS: -3.60704	SlogP: 2.5506	Reactive groups: 0

Topological Properties
Globularity: 0.0955836	Sterimol/B1: 2.53648	Sterimol/B2: 2.76584	Sterimol/B3: 4.54263
Sterimol/B4: 8.84394	Sterimol/L: 14.7086

Surface and Volume Properties
Accessible surface: 528.654	Positive charged surface: 430.28	Negative charged surface: 95.1649	Volume: 286.375
Hydrophobic surface: 446.46	Hydrophilic surface: 82.194

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.