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MMsINC code: MMs02498526

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C(NCCN(C)C)c1c2nc3c4c(ccc3cc2ccc1)cccc4

InChI:

InChI=1/C22H21N3O/c1-25(2)13-12-23-22(26)19-9-5-7-16-14-17-11-10-15-6-3-4-8-18(15)20(17)24-21(16)19/h3-11,14H,12-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.062 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.742	SlogP: 3.8326	Reactive groups: 0

Topological Properties
Globularity: 0.0139531	Sterimol/B1: 2.43411	Sterimol/B2: 3.82151	Sterimol/B3: 5.53144
Sterimol/B4: 7.25317	Sterimol/L: 17.7196

Surface and Volume Properties
Accessible surface: 624.226	Positive charged surface: 406.967	Negative charged surface: 193.398	Volume: 345.75
Hydrophobic surface: 571.201	Hydrophilic surface: 53.025

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

MMs02498527
NCID-ZINC05808491