MMsINC Database Search


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MMsINC code: MMs01201869

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O=C(N1CCN(CC1)c1nc(nc2c1cccc2)CC)c1ccc(cc1)C

InChI:

InChI=1/C22H24N4O/c1-3-20-23-19-7-5-4-6-18(19)21(24-20)25-12-14-26(15-13-25)22(27)17-10-8-16(2)9-11-17/h4-11H,3,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.34 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -5.02439	SlogP: 3.46299	Reactive groups: 0

Topological Properties
Globularity: 0.113593	Sterimol/B1: 2.56522	Sterimol/B2: 4.42248	Sterimol/B3: 4.75544
Sterimol/B4: 9.50202	Sterimol/L: 17.4057

Surface and Volume Properties
Accessible surface: 644.13	Positive charged surface: 426.865	Negative charged surface: 213.599	Volume: 361.75
Hydrophobic surface: 557.009	Hydrophilic surface: 87.121

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.