MMsINC Database Search


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MMsINC code: MMs01868666

Type: Neutral
Formula: C₂₄H₂₀N₄O₂

SMILES:

O(C)c1cc2c(N(CC)C(=O)C23n2c(nc4c2cccc4)-c2c(N3)cccc2)cc1

InChI:

InChI=1/C24H20N4O2/c1-3-27-20-13-12-15(30-2)14-17(20)24(23(27)29)26-18-9-5-4-8-16(18)22-25-19-10-6-7-11-21(19)28(22)24/h4-14,26H,3H2,1-2H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.034 kcal/mol

Physical Properties
Molecular Weight: 396.45 g/mol	logS: -6.77594	SlogP: 4.5165	Reactive groups: 0

Topological Properties
Globularity: 0.486183	Sterimol/B1: 2.27815	Sterimol/B2: 6.47338	Sterimol/B3: 6.48669
Sterimol/B4: 8.31258	Sterimol/L: 13.3982

Surface and Volume Properties
Accessible surface: 628.878	Positive charged surface: 391.028	Negative charged surface: 237.85	Volume: 373.375
Hydrophobic surface: 537.397	Hydrophilic surface: 91.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.