MMsINC Database Search


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MMsINC code: MMs02610239

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O1CCN(CC1)c1nc(nc(c1)-c1cc(cnc1)-c1ccccc1)C

InChI:

InChI=1/C20H20N4O/c1-15-22-19(12-20(23-15)24-7-9-25-10-8-24)18-11-17(13-21-14-18)16-5-3-2-4-6-16/h2-6,11-14H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.965 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.3736	SlogP: 3.35062	Reactive groups: 0

Topological Properties
Globularity: 0.0145561	Sterimol/B1: 1.969	Sterimol/B2: 3.02169	Sterimol/B3: 3.08075
Sterimol/B4: 8.38077	Sterimol/L: 18.3033

Surface and Volume Properties
Accessible surface: 599.614	Positive charged surface: 412.674	Negative charged surface: 170.727	Volume: 329.75
Hydrophobic surface: 528.738	Hydrophilic surface: 70.876

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.