MMsINC Database Search


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MMsINC code: MMs02088502

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1nnc(OCC)cc1

InChI:

InChI=1/C21H21N3O3/c1-3-26-18-11-7-16(8-12-18)21(25)22-17-9-5-15(6-10-17)19-13-14-20(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)=109.808 kcal/mol

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

Topological Properties
Globularity: 0.00773851	Sterimol/B1: 2.49214	Sterimol/B2: 2.95964	Sterimol/B3: 3.10493
Sterimol/B4: 4.89086	Sterimol/L: 24.25

Surface and Volume Properties
Accessible surface: 682.343	Positive charged surface: 413.247	Negative charged surface: 262.853	Volume: 353.25
Hydrophobic surface: 539.288	Hydrophilic surface: 143.055

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.