MMsINC Database Search


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MMsINC code: MMs03628963

Type: Neutral
Formula: C₂₄H₂₃N₅O

SMILES:

O=C(N1CCCCC1)c1c2c(nc(c1)-c1ccccc1)n(nc2C)-c1ncccc1

InChI:

InChI=1/C24H23N5O/c1-17-22-19(24(30)28-14-8-3-9-15-28)16-20(18-10-4-2-5-11-18)26-23(22)29(27-17)21-12-6-7-13-25-21/h2,4-7,10-13,16H,3,8-9,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.852 kcal/mol

Physical Properties
Molecular Weight: 397.482 g/mol	logS: -5.92037	SlogP: 4.41702	Reactive groups: 0

Topological Properties
Globularity: 0.0832631	Sterimol/B1: 2.46972	Sterimol/B2: 2.89028	Sterimol/B3: 5.25983
Sterimol/B4: 11.5589	Sterimol/L: 16.5185

Surface and Volume Properties
Accessible surface: 664.245	Positive charged surface: 424.113	Negative charged surface: 231.024	Volume: 385.5
Hydrophobic surface: 606.642	Hydrophilic surface: 57.603

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.