MMsINC Database Search


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MMsINC code: MMs03649652

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H22N4O/c1-22-15-16(17-6-2-3-7-18(17)22)14-20(25)24-12-10-23(11-13-24)19-8-4-5-9-21-19/h2-9,15H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.622 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -2.59411	SlogP: 2.82377	Reactive groups: 0

Topological Properties
Globularity: 0.0609022	Sterimol/B1: 2.59204	Sterimol/B2: 3.6478	Sterimol/B3: 3.7505
Sterimol/B4: 7.03433	Sterimol/L: 18.0078

Surface and Volume Properties
Accessible surface: 610.893	Positive charged surface: 438.761	Negative charged surface: 168.766	Volume: 337.75
Hydrophobic surface: 551.417	Hydrophilic surface: 59.476

Pharmacophoric Properties
Hydrogen bond donors: 0	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.