MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02148975

Type: Neutral
Formula: C₂₄H₂₅N₃O₃

SMILES:

O(C)c1ccc(cc1)CN(C(=O)c1[nH]c2c(c1)cc(OC)cc2)Cc1n(ccc1)C

InChI:

InChI=1/C24H25N3O3/c1-26-12-4-5-19(26)16-27(15-17-6-8-20(29-2)9-7-17)24(28)23-14-18-13-21(30-3)10-11-22(18)25-23/h4-14,25H,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.802 kcal/mol

Physical Properties
Molecular Weight: 403.482 g/mol	logS: -3.99455	SlogP: 5.2582	Reactive groups: 0

Topological Properties
Globularity: 0.0889173	Sterimol/B1: 3.57038	Sterimol/B2: 3.71147	Sterimol/B3: 4.77015
Sterimol/B4: 8.40187	Sterimol/L: 19.0827

Surface and Volume Properties
Accessible surface: 667.726	Positive charged surface: 440.907	Negative charged surface: 221.667	Volume: 394.875
Hydrophobic surface: 576.881	Hydrophilic surface: 90.845

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.