MMsINC Database Search


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MMsINC code: MMs01035764

Type: Neutral
Formula: C₁₉H₂₄N₆O

SMILES:

O=C(NCc1ccc(cc1)C)CCC=1C(=Nc2n(nc(n2)CN)C=1C)C

InChI:

InChI=1/C19H24N6O/c1-12-4-6-15(7-5-12)11-21-18(26)9-8-16-13(2)22-19-23-17(10-20)24-25(19)14(16)3/h4-7H,8-11,20H2,1-3H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.635 kcal/mol

Physical Properties
Molecular Weight: 352.442 g/mol	logS: -3.35426	SlogP: 3.01162	Reactive groups: 0

Topological Properties
Globularity: 0.0680722	Sterimol/B1: 2.57093	Sterimol/B2: 2.94835	Sterimol/B3: 5.64868
Sterimol/B4: 7.05863	Sterimol/L: 20.3227

Surface and Volume Properties
Accessible surface: 670.468	Positive charged surface: 435.091	Negative charged surface: 235.377	Volume: 352.25
Hydrophobic surface: 466.041	Hydrophilic surface: 204.427

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.