MMsINC Database Search


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

MMsINC code: MMs00235519

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C)c1ccccc1C

InChI:

InChI=1/C21H23N3O/c1-14-7-8-18-19(13-14)23-20(22-18)16-9-11-24(12-10-16)21(25)17-6-4-3-5-15(17)2/h3-8,13,16H,9-12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6913 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.88069	SlogP: 4.19954	Reactive groups: 0

Topological Properties
Globularity: 0.0819158	Sterimol/B1: 4.0222	Sterimol/B2: 4.26944	Sterimol/B3: 4.27229
Sterimol/B4: 5.15869	Sterimol/L: 17.7514

Surface and Volume Properties
Accessible surface: 604.744	Positive charged surface: 386.2	Negative charged surface: 218.544	Volume: 335.25
Hydrophobic surface: 543.478	Hydrophilic surface: 61.266

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.