MMsINC Database Search


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MMsINC code: MMs00090897

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C(N1c2c(cccc2)C(Nc2ccccc2)CC1C)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.691 kcal/mol

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

Topological Properties
Globularity: 0.0884343	Sterimol/B1: 2.3701	Sterimol/B2: 3.76875	Sterimol/B3: 3.95411
Sterimol/B4: 8.49731	Sterimol/L: 16.4165

Surface and Volume Properties
Accessible surface: 562.915	Positive charged surface: 365.996	Negative charged surface: 196.919	Volume: 333.875
Hydrophobic surface: 492.654	Hydrophilic surface: 70.261

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.