MMsINC Database Search


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MMsINC code: MMs00477311

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(C)c1cc2c(cc(cc2)C(C(=O)NCc2nc3c(n2C)cccc3)C)cc1

InChI:

InChI=1/C23H23N3O2/c1-15(16-8-9-18-13-19(28-3)11-10-17(18)12-16)23(27)24-14-22-25-20-6-4-5-7-21(20)26(22)2/h4-13,15H,14H2,1-3H3,(H,24,27)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3312 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.63594	SlogP: 4.7806	Reactive groups: 0

Topological Properties
Globularity: 0.0322792	Sterimol/B1: 2.35558	Sterimol/B2: 3.34064	Sterimol/B3: 5.63727
Sterimol/B4: 5.65029	Sterimol/L: 22.3247

Surface and Volume Properties
Accessible surface: 670.31	Positive charged surface: 431.916	Negative charged surface: 225.891	Volume: 370
Hydrophobic surface: 576.083	Hydrophilic surface: 94.227

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