MMsINC Database Search


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MMsINC code: MMs03721733

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(CC)c1cccc(\C=N\c2cc(ccc2C)-c2[nH]c3c(n2)cccc3)c1O

InChI:

InChI=1/C23H21N3O2/c1-3-28-21-10-6-7-17(22(21)27)14-24-20-13-16(12-11-15(20)2)23-25-18-8-4-5-9-19(18)26-23/h4-14,27H,3H2,1-2H3,(H,25,26)/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5987 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.59109	SlogP: 5.39322	Reactive groups: 0

Topological Properties
Globularity: 0.0423825	Sterimol/B1: 2.48378	Sterimol/B2: 5.12868	Sterimol/B3: 5.73558
Sterimol/B4: 6.53022	Sterimol/L: 20.7345

Surface and Volume Properties
Accessible surface: 679.731	Positive charged surface: 430.743	Negative charged surface: 248.989	Volume: 367.125
Hydrophobic surface: 574.438	Hydrophilic surface: 105.293

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.