MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01967967

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O=C1N(c2c(cc(cc2)C)C1CC1=Nc2c(cccc2)C(=O)N1C)CCC

InChI:

InChI=1/C22H23N3O2/c1-4-11-25-19-10-9-14(2)12-16(19)17(22(25)27)13-20-23-18-8-6-5-7-15(18)21(26)24(20)3/h5-10,12,17H,4,11,13H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6392 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -4.91915	SlogP: 4.04112	Reactive groups: 0

Topological Properties
Globularity: 0.0980293	Sterimol/B1: 2.20225	Sterimol/B2: 3.64024	Sterimol/B3: 4.3137
Sterimol/B4: 10.4303	Sterimol/L: 15.727

Surface and Volume Properties
Accessible surface: 626.51	Positive charged surface: 420.881	Negative charged surface: 205.629	Volume: 357.625
Hydrophobic surface: 544.057	Hydrophilic surface: 82.453

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.