MMsINC Database Search


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MMsINC code: MMs00992373

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)Cn1nc2CCCCCc2c1

InChI:

InChI=1/C20H24N4O/c25-20(14-24-13-16-6-2-1-3-8-18(16)23-24)21-11-10-15-12-22-19-9-5-4-7-17(15)19/h4-5,7,9,12-13,22H,1-3,6,8,10-11,14H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8351 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -3.6108	SlogP: 3.25851	Reactive groups: 0

Topological Properties
Globularity: 0.0392512	Sterimol/B1: 2.33054	Sterimol/B2: 2.83699	Sterimol/B3: 4.41496
Sterimol/B4: 6.53235	Sterimol/L: 19.1537

Surface and Volume Properties
Accessible surface: 639.69	Positive charged surface: 450.461	Negative charged surface: 184.509	Volume: 340.25
Hydrophobic surface: 518.812	Hydrophilic surface: 120.878

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