MMsINC Database Search


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MMsINC code: MMs02979715

Type: Neutral
Formula: C₂₄H₁₉N₃O₃

SMILES:

o1c2c(nc1-c1ccc(N3C(=O)C(NCc4ccccc4)CC3=O)cc1)cccc2

InChI:

InChI=1/C24H19N3O3/c28-22-14-20(25-15-16-6-2-1-3-7-16)24(29)27(22)18-12-10-17(11-13-18)23-26-19-8-4-5-9-21(19)30-23/h1-13,20,25H,14-15H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.705 kcal/mol

Physical Properties
Molecular Weight: 397.434 g/mol	logS: -6.74956	SlogP: 4.1829	Reactive groups: 0

Topological Properties
Globularity: 0.0181025	Sterimol/B1: 2.91246	Sterimol/B2: 3.32707	Sterimol/B3: 3.54565
Sterimol/B4: 7.93319	Sterimol/L: 22.0261

Surface and Volume Properties
Accessible surface: 688.085	Positive charged surface: 385.978	Negative charged surface: 302.108	Volume: 375.75
Hydrophobic surface: 562.143	Hydrophilic surface: 125.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.