MMsINC Database Search


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MMsINC code: MMs02802301

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O1c2cc(N(C=O)c3n4c(nc3C3CCC=CC3)C=CC=C4)ccc2OC1

InChI:

InChI=1/C21H19N3O3/c25-13-24(16-9-10-17-18(12-16)27-14-26-17)21-20(15-6-2-1-3-7-15)22-19-8-4-5-11-23(19)21/h1-2,4-5,8-13,15H,3,6-7,14H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.435 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -3.69455	SlogP: 4.2275	Reactive groups: 0

Topological Properties
Globularity: 0.197227	Sterimol/B1: 2.61091	Sterimol/B2: 4.29679	Sterimol/B3: 6.06866
Sterimol/B4: 8.20425	Sterimol/L: 14.9066

Surface and Volume Properties
Accessible surface: 590.738	Positive charged surface: 369.944	Negative charged surface: 220.794	Volume: 340.5
Hydrophobic surface: 452.528	Hydrophilic surface: 138.21

Pharmacophoric Properties
Hydrogen bond donors: 0	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.