MMsINC Database Search


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MMsINC code: MMs02945472

Type: Neutral
Formula: C₂₄H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)Nc2cc3c4c(n(c3cc2)CC)cccc4)C(=O)c2c1cccc2

InChI:

InChI=1/C24H19N3O3/c1-2-26-20-10-6-5-7-16(20)19-13-15(11-12-21(19)26)25-22(28)14-27-23(29)17-8-3-4-9-18(17)24(27)30/h3-13H,2,14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5605 kcal/mol

Physical Properties
Molecular Weight: 397.434 g/mol	logS: -6.28896	SlogP: 4.3155	Reactive groups: 0

Topological Properties
Globularity: 0.0443101	Sterimol/B1: 3.88512	Sterimol/B2: 4.28814	Sterimol/B3: 4.32008
Sterimol/B4: 7.14246	Sterimol/L: 18.5419

Surface and Volume Properties
Accessible surface: 663.805	Positive charged surface: 368.335	Negative charged surface: 283.937	Volume: 376.5
Hydrophobic surface: 522.365	Hydrophilic surface: 141.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.