MMsINC Database Search


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MMsINC code: MMs03107823

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(C)c1cc(OC)ccc1CNc1ncncc1-c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H24N4O2/c1-25(2)17-8-5-15(6-9-17)19-13-22-14-24-21(19)23-12-16-7-10-18(26-3)11-20(16)27-4/h5-11,13-14H,12H2,1-4H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.743 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.61791	SlogP: 4.1053	Reactive groups: 0

Topological Properties
Globularity: 0.20022	Sterimol/B1: 2.93226	Sterimol/B2: 3.11858	Sterimol/B3: 6.37718
Sterimol/B4: 10.914	Sterimol/L: 14.3515

Surface and Volume Properties
Accessible surface: 654.332	Positive charged surface: 528.506	Negative charged surface: 121.8	Volume: 365.625
Hydrophobic surface: 569.331	Hydrophilic surface: 85.001

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.