MMsINC Database Search


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MMsINC code: MMs02110537

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(C)c1c2c(cccc2)c(cc1)\C=C\C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C23H23N3O2/c1-28-21-11-9-18(19-6-2-3-7-20(19)21)10-12-23(27)26-16-14-25(15-17-26)22-8-4-5-13-24-22/h2-13H,14-17H2,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.637 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -4.78281	SlogP: 3.6054	Reactive groups: 0

Topological Properties
Globularity: 0.0380143	Sterimol/B1: 2.08918	Sterimol/B2: 3.81037	Sterimol/B3: 3.8491
Sterimol/B4: 8.86795	Sterimol/L: 19.1008

Surface and Volume Properties
Accessible surface: 667.456	Positive charged surface: 447.744	Negative charged surface: 207.783	Volume: 372.125
Hydrophobic surface: 606.164	Hydrophilic surface: 61.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.