MMsINC Database Search


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MMsINC code: MMs00962690

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O1N=C(CC1C(=O)N1CCN(CC1)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C21H23N3O3/c1-26-18-9-7-16(8-10-18)19-15-20(27-22-19)21(25)24-13-11-23(12-14-24)17-5-3-2-4-6-17/h2-10,20H,11-15H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.098 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -3.93565	SlogP: 2.537	Reactive groups: 0

Topological Properties
Globularity: 0.0549667	Sterimol/B1: 2.46304	Sterimol/B2: 3.65675	Sterimol/B3: 3.84371
Sterimol/B4: 8.91133	Sterimol/L: 16.5165

Surface and Volume Properties
Accessible surface: 629.485	Positive charged surface: 414.187	Negative charged surface: 215.299	Volume: 352.25
Hydrophobic surface: 527.73	Hydrophilic surface: 101.755

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

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Ions/Tautomers related molecules: no related molecules available.