MMsINC Database Search


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

MMsINC code: MMs01354740

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)N(CC)c2c3c(ccc2)cccc3)C(=O)NC12CCCC2

InChI:

InChI=1/C21H23N3O3/c1-2-23(17-11-7-9-15-8-3-4-10-16(15)17)18(25)14-24-19(26)21(22-20(24)27)12-5-6-13-21/h3-4,7-11H,2,5-6,12-14H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8655 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -5.08594	SlogP: 3.0573	Reactive groups: 0

Topological Properties
Globularity: 0.137917	Sterimol/B1: 2.3759	Sterimol/B2: 3.16177	Sterimol/B3: 5.66065
Sterimol/B4: 7.57286	Sterimol/L: 16.0716

Surface and Volume Properties
Accessible surface: 607.851	Positive charged surface: 373.667	Negative charged surface: 225.624	Volume: 349.875
Hydrophobic surface: 481.145	Hydrophilic surface: 126.706

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.