MMsINC Database Search


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

MMsINC code: MMs00235536

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)N1CCC(CC1)c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C23H27N3O3/c1-14-11-18-19(12-15(14)2)25-22(24-18)16-7-9-26(10-8-16)23(27)17-5-6-20(28-3)21(13-17)29-4/h5-6,11-13,16H,7-10H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.487 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -4.98145	SlogP: 4.21674	Reactive groups: 0

Topological Properties
Globularity: 0.0900742	Sterimol/B1: 2.22472	Sterimol/B2: 4.61666	Sterimol/B3: 4.85457
Sterimol/B4: 7.73511	Sterimol/L: 19.4609

Surface and Volume Properties
Accessible surface: 690.45	Positive charged surface: 503.268	Negative charged surface: 187.182	Volume: 384.875
Hydrophobic surface: 602.989	Hydrophilic surface: 87.461

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.