MMsINC Database Search


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MMsINC code: MMs03720747

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(NNC(=C)c1cc2c(cc1)cccc2)c1n[nH]c2c1CCCC2

InChI:

InChI=1/C20H20N4O/c1-13(15-11-10-14-6-2-3-7-16(14)12-15)21-24-20(25)19-17-8-4-5-9-18(17)22-23-19/h2-3,6-7,10-12,21H,1,4-5,8-9H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.4 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.11363	SlogP: 3.34694	Reactive groups: 1

Topological Properties
Globularity: 0.00626352	Sterimol/B1: 2.11272	Sterimol/B2: 2.91935	Sterimol/B3: 2.99148
Sterimol/B4: 6.57426	Sterimol/L: 19.9589

Surface and Volume Properties
Accessible surface: 608.351	Positive charged surface: 368.854	Negative charged surface: 228.425	Volume: 325.875
Hydrophobic surface: 455.252	Hydrophilic surface: 153.099

Pharmacophoric Properties
Hydrogen bond donors: 4	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.