MMsINC Database Search


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MMsINC code: MMs02088461

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1cc(ccc1)-c1nnc(OCC)cc1

InChI:

InChI=1/C21H21N3O3/c1-3-26-18-10-8-15(9-11-18)21(25)22-17-7-5-6-16(14-17)19-12-13-20(24-23-19)27-4-2/h5-14H,3-4H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.247 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -5.55117	SlogP: 4.1933	Reactive groups: 0

Topological Properties
Globularity: 0.0147768	Sterimol/B1: 2.51272	Sterimol/B2: 3.73664	Sterimol/B3: 4.44217
Sterimol/B4: 8.60455	Sterimol/L: 20.8588

Surface and Volume Properties
Accessible surface: 678.092	Positive charged surface: 412.892	Negative charged surface: 259.517	Volume: 356.375
Hydrophobic surface: 536.02	Hydrophilic surface: 142.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.