MMsINC Database Search


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MMsINC code: MMs00076623

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C(N1c2c(cccc2)C(Nc2ccccc2)CC1C)c1cccnc1

InChI:

InChI=1/C22H21N3O/c1-16-14-20(24-18-9-3-2-4-10-18)19-11-5-6-12-21(19)25(16)22(26)17-8-7-13-23-15-17/h2-13,15-16,20,24H,14H2,1H3/t16-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.02 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.23292	SlogP: 4.7693	Reactive groups: 0

Topological Properties
Globularity: 0.0814924	Sterimol/B1: 2.35994	Sterimol/B2: 3.70966	Sterimol/B3: 3.99889
Sterimol/B4: 8.55209	Sterimol/L: 16.4153

Surface and Volume Properties
Accessible surface: 564.819	Positive charged surface: 358.784	Negative charged surface: 206.036	Volume: 334.5
Hydrophobic surface: 497.238	Hydrophilic surface: 67.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.