MMsINC Database Search


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MMsINC code: MMs01811644

Type: Neutral
Formula: C₂₅H₁₉N₃O₃

SMILES:

O=C1N(c2cccc(C)c2C)C(=Nc2c1cccc2)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C25H19N3O3/c1-15-8-7-13-21(16(15)2)28-22(26-20-12-6-5-11-19(20)25(28)31)14-27-23(29)17-9-3-4-10-18(17)24(27)30/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.471 kcal/mol

Physical Properties
Molecular Weight: 409.445 g/mol	logS: -6.8879	SlogP: 4.29004	Reactive groups: 0

Topological Properties
Globularity: 0.156529	Sterimol/B1: 2.49898	Sterimol/B2: 2.66804	Sterimol/B3: 6.02739
Sterimol/B4: 10.251	Sterimol/L: 15.8102

Surface and Volume Properties
Accessible surface: 651.655	Positive charged surface: 349.598	Negative charged surface: 302.057	Volume: 384.375
Hydrophobic surface: 549.657	Hydrophilic surface: 101.998

Pharmacophoric Properties
Hydrogen bond donors: 0	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.