MMsINC Database Search


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MMsINC code: MMs00900450

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1)C(Nc1nccc(c1)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C23H21N3O2/c1-15-10-12-24-20(13-15)26-21(17-5-3-7-18(14-17)28-2)19-9-8-16-6-4-11-25-22(16)23(19)27/h3-14,21,27H,1-2H3,(H,24,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.485 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -4.52115	SlogP: 4.94942	Reactive groups: 0

Topological Properties
Globularity: 0.186829	Sterimol/B1: 2.26549	Sterimol/B2: 4.37341	Sterimol/B3: 6.86413
Sterimol/B4: 8.81588	Sterimol/L: 15.8742

Surface and Volume Properties
Accessible surface: 641.125	Positive charged surface: 429.385	Negative charged surface: 206.036	Volume: 364
Hydrophobic surface: 554.249	Hydrophilic surface: 86.876

Pharmacophoric Properties
Hydrogen bond donors: 2	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.