MMsINC Database Search


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MMsINC code: MMs01044782

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)C1(N2CCN(CC2)c2ncccc2)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C25H23N3O3/c1-31-19-11-9-18(10-12-19)25(23(29)20-6-2-3-7-21(20)24(25)30)28-16-14-27(15-17-28)22-8-4-5-13-26-22/h2-13H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.778 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -4.78342	SlogP: 3.4984	Reactive groups: 0

Topological Properties
Globularity: 0.0767925	Sterimol/B1: 2.41543	Sterimol/B2: 3.77369	Sterimol/B3: 4.55311
Sterimol/B4: 11.2814	Sterimol/L: 17.2639

Surface and Volume Properties
Accessible surface: 665.264	Positive charged surface: 434.768	Negative charged surface: 230.496	Volume: 393.125
Hydrophobic surface: 583.586	Hydrophilic surface: 81.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.