MMsINC Database Search


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MMsINC code: MMs00840948

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(Nc1cc2c(nc(N3CCCCC3)cc2C)cc1)CNC(=O)C

InChI:

InChI=1/C19H24N4O2/c1-13-10-18(23-8-4-3-5-9-23)22-17-7-6-15(11-16(13)17)21-19(25)12-20-14(2)24/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.345 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -3.82218	SlogP: 2.60812	Reactive groups: 0

Topological Properties
Globularity: 0.0218151	Sterimol/B1: 2.27145	Sterimol/B2: 2.74565	Sterimol/B3: 3.70464
Sterimol/B4: 7.56223	Sterimol/L: 20.2084

Surface and Volume Properties
Accessible surface: 625.441	Positive charged surface: 442.185	Negative charged surface: 178.585	Volume: 334.5
Hydrophobic surface: 495.631	Hydrophilic surface: 129.81

Pharmacophoric Properties
Hydrogen bond donors: 2	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.