MMsINC Database Search


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MMsINC code: MMs01436675

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1c2CCCc2nc2c1cccc2

InChI:

InChI=1/C23H21N3O/c27-23(24-13-12-15-14-25-19-9-3-1-6-16(15)19)22-17-7-2-4-10-20(17)26-21-11-5-8-18(21)22/h1-4,6-7,9-10,14,25H,5,8,11-13H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2607 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -4.81241	SlogP: 4.17721	Reactive groups: 0

Topological Properties
Globularity: 0.0271406	Sterimol/B1: 3.16529	Sterimol/B2: 3.68404	Sterimol/B3: 3.99781
Sterimol/B4: 8.01465	Sterimol/L: 17.4081

Surface and Volume Properties
Accessible surface: 640.724	Positive charged surface: 389.919	Negative charged surface: 241.27	Volume: 354.125
Hydrophobic surface: 536.344	Hydrophilic surface: 104.38

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.