MMsINC Database Search


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MMsINC code: MMs01070240

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(NC1CCCC1)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C21H24N4O/c1-13-8-10-17(11-9-13)25-20-19(15(3)24-25)18(12-14(2)22-20)21(26)23-16-6-4-5-7-16/h8-12,16H,4-7H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4397 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -5.56714	SlogP: 4.01816	Reactive groups: 0

Topological Properties
Globularity: 0.0402449	Sterimol/B1: 3.1426	Sterimol/B2: 4.19771	Sterimol/B3: 5.03611
Sterimol/B4: 6.04158	Sterimol/L: 19.0047

Surface and Volume Properties
Accessible surface: 636.374	Positive charged surface: 418.631	Negative charged surface: 212.045	Volume: 355.375
Hydrophobic surface: 598.047	Hydrophilic surface: 38.327

Pharmacophoric Properties
Hydrogen bond donors: 1	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.