MMsINC Database Search


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MMsINC code: MMs02715379

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

OC(=O)\C(=C\C(=O)Nc1ccc(N2CCN(CC2)C)cc1)\c1ccccc1

InChI:

InChI=1/C21H23N3O3/c1-23-11-13-24(14-12-23)18-9-7-17(8-10-18)22-20(25)15-19(21(26)27)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,22,25)(H,26,27)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.838 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -3.84026	SlogP: 2.5451	Reactive groups: 0

Topological Properties
Globularity: 0.030361	Sterimol/B1: 2.99377	Sterimol/B2: 4.10614	Sterimol/B3: 4.66632
Sterimol/B4: 6.07268	Sterimol/L: 19.3845

Surface and Volume Properties
Accessible surface: 643.708	Positive charged surface: 451.873	Negative charged surface: 191.835	Volume: 353.75
Hydrophobic surface: 510.359	Hydrophilic surface: 133.349

Pharmacophoric Properties
Hydrogen bond donors: 3	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.