MMsINC Database Search


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MMsINC code: MMs01443096

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C(C)c1ccc(N2CCN(CC2)C(=O)c2nc3c(cc2)cccc3)cc1

InChI:

InChI=1/C22H21N3O2/c1-16(26)17-6-9-19(10-7-17)24-12-14-25(15-13-24)22(27)21-11-8-18-4-2-3-5-20(18)23-21/h2-11H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.229 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.34934	SlogP: 3.3998	Reactive groups: 0

Topological Properties
Globularity: 0.0447281	Sterimol/B1: 2.52703	Sterimol/B2: 2.73956	Sterimol/B3: 4.3522
Sterimol/B4: 7.68515	Sterimol/L: 18.1749

Surface and Volume Properties
Accessible surface: 620.36	Positive charged surface: 376.211	Negative charged surface: 238.623	Volume: 347.875
Hydrophobic surface: 518.122	Hydrophilic surface: 102.238

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.