MMsINC Database Search


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MMsINC code: MMs01060886

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O=C1N(C=Cc2nc(C)c(cc12)C(=O)NC1CCCC1)Cc1cccnc1

InChI:

InChI=1/C21H22N4O2/c1-14-17(20(26)24-16-6-2-3-7-16)11-18-19(23-14)8-10-25(21(18)27)13-15-5-4-9-22-12-15/h4-5,8-12,16H,2-3,6-7,13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2889 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -2.63997	SlogP: 3.35052	Reactive groups: 0

Topological Properties
Globularity: 0.0683552	Sterimol/B1: 2.47591	Sterimol/B2: 3.0376	Sterimol/B3: 4.69956
Sterimol/B4: 8.98396	Sterimol/L: 16.6519

Surface and Volume Properties
Accessible surface: 631.067	Positive charged surface: 442.367	Negative charged surface: 188.7	Volume: 349.5
Hydrophobic surface: 540.388	Hydrophilic surface: 90.679

Pharmacophoric Properties
Hydrogen bond donors: 1	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.