MMsINC Database Search


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

MMsINC code: MMs00973700

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)CC(O)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C21H25N3O2/c1-26-21-5-3-2-4-19(21)24-12-10-23(11-13-24)15-20(25)17-7-6-16-8-9-22-18(16)14-17/h2-9,14,20,22,25H,10-13,15H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.313 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -3.26466	SlogP: 3.1276	Reactive groups: 0

Topological Properties
Globularity: 0.05065	Sterimol/B1: 2.39195	Sterimol/B2: 2.76591	Sterimol/B3: 4.25163
Sterimol/B4: 6.97229	Sterimol/L: 19.4218

Surface and Volume Properties
Accessible surface: 639.899	Positive charged surface: 446.678	Negative charged surface: 188.533	Volume: 350.5
Hydrophobic surface: 531.793	Hydrophilic surface: 108.106

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00973701
CHEMDIV-ZINC04959162