MMsINC Database Search


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MMsINC code: MMs01604403

Type: Neutral
Formula: C₂₄H₁₉N₃O₃

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)N(CC=1NC(=O)c2c(N=1)cccc2)C

InChI:

InChI=1/C24H19N3O3/c1-27(14-21-25-18-11-5-2-8-15(18)23(28)26-21)24(29)22-16-9-3-6-12-19(16)30-20-13-7-4-10-17(20)22/h2-13,22H,14H2,1H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.991 kcal/mol

Physical Properties
Molecular Weight: 397.434 g/mol	logS: -6.27881	SlogP: 3.8562	Reactive groups: 0

Topological Properties
Globularity: 0.104969	Sterimol/B1: 1.969	Sterimol/B2: 3.36116	Sterimol/B3: 5.73644
Sterimol/B4: 8.23994	Sterimol/L: 16.5402

Surface and Volume Properties
Accessible surface: 613.005	Positive charged surface: 359.762	Negative charged surface: 253.243	Volume: 373.875
Hydrophobic surface: 511.628	Hydrophilic surface: 101.377

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.