MMsINC Database Search


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MMsINC code: MMs02142899

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(N1CCCCC1)c1nc(n(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H20N4O/c25-20(23-14-8-3-9-15-23)18-21-19(16-10-4-1-5-11-16)24(22-18)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.383 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.01302	SlogP: 3.5604	Reactive groups: 0

Topological Properties
Globularity: 0.0523757	Sterimol/B1: 3.15068	Sterimol/B2: 3.20059	Sterimol/B3: 3.36499
Sterimol/B4: 8.26122	Sterimol/L: 15.8504

Surface and Volume Properties
Accessible surface: 588.529	Positive charged surface: 371.238	Negative charged surface: 217.291	Volume: 324
Hydrophobic surface: 528.847	Hydrophilic surface: 59.682

Pharmacophoric Properties
Hydrogen bond donors: 0	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.