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MMsINC code: MMs01958410

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

Oc1ccc2n3c4c(nccc4c2c1CN(CC)CC)-c1c(cccc1)C3=O

InChI:

InChI=1/C23H21N3O2/c1-3-25(4-2)13-17-19(27)10-9-18-20(17)16-11-12-24-21-14-7-5-6-8-15(14)23(28)26(18)22(16)21/h5-12,27H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3717 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.22614	SlogP: 4.6722	Reactive groups: 0

Topological Properties
Globularity: 0.0823692	Sterimol/B1: 2.60688	Sterimol/B2: 2.75221	Sterimol/B3: 5.04228
Sterimol/B4: 8.73473	Sterimol/L: 15.4455

Surface and Volume Properties
Accessible surface: 591.564	Positive charged surface: 369.695	Negative charged surface: 208.694	Volume: 355.5
Hydrophobic surface: 457.052	Hydrophilic surface: 134.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules

MMs01958411
IBS-ZINC06624355