MMsINC Database Search


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MMsINC code: MMs02689321

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(N1CCCCC1)c1nc(n(n1)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C21H22N4O/c1-16-10-12-18(13-11-16)25-20(17-8-4-2-5-9-17)22-19(23-25)21(26)24-14-6-3-7-15-24/h2,4-5,8-13H,3,6-7,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.392 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -5.48694	SlogP: 3.86882	Reactive groups: 0

Topological Properties
Globularity: 0.0460705	Sterimol/B1: 2.7911	Sterimol/B2: 3.09636	Sterimol/B3: 3.17837
Sterimol/B4: 8.46419	Sterimol/L: 16.7053

Surface and Volume Properties
Accessible surface: 615.22	Positive charged surface: 399.567	Negative charged surface: 215.653	Volume: 342.125
Hydrophobic surface: 552.539	Hydrophilic surface: 62.681

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.