MMsINC Database Search


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

MMsINC code: MMs02654475

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

o1nc(nc1C1CCN(CC1)C(=O)c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C21H21N3O2/c1-15-7-9-18(10-8-15)21(25)24-13-11-17(12-14-24)20-22-19(23-26-20)16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3534 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.9541	SlogP: 4.06482	Reactive groups: 0

Topological Properties
Globularity: 0.0563142	Sterimol/B1: 2.44331	Sterimol/B2: 3.66195	Sterimol/B3: 3.8116
Sterimol/B4: 7.34403	Sterimol/L: 20.2074

Surface and Volume Properties
Accessible surface: 629.41	Positive charged surface: 376.242	Negative charged surface: 253.167	Volume: 338.875
Hydrophobic surface: 549.84	Hydrophilic surface: 79.57

Pharmacophoric Properties
Hydrogen bond donors: 0	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.