MMsINC Database Search


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MMsINC code: MMs02088443

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

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

InChI:

InChI=1/C21H21N3O3/c1-3-27-21-12-11-19(23-24-21)16-5-4-6-17(14-16)22-20(25)13-15-7-9-18(26-2)10-8-15/h4-12,14H,3,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.041 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -5.28543	SlogP: 3.73207	Reactive groups: 0

Topological Properties
Globularity: 0.0430359	Sterimol/B1: 2.39979	Sterimol/B2: 3.29119	Sterimol/B3: 4.03428
Sterimol/B4: 11.7097	Sterimol/L: 15.2119

Surface and Volume Properties
Accessible surface: 669.003	Positive charged surface: 437.336	Negative charged surface: 227.431	Volume: 352.75
Hydrophobic surface: 549.188	Hydrophilic surface: 119.815

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.