MMsINC Database Search


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

MMsINC code: MMs01066856

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N(Cc1ccccc1)C(C)C)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C20H21N3O/c1-15(2)23(14-16-9-5-3-6-10-16)20(24)19-13-18(21-22-19)17-11-7-4-8-12-17/h3-13,15H,14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.506 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.83148	SlogP: 4.3939	Reactive groups: 0

Topological Properties
Globularity: 0.0616467	Sterimol/B1: 2.06139	Sterimol/B2: 3.013	Sterimol/B3: 4.17785
Sterimol/B4: 8.73902	Sterimol/L: 16.4783

Surface and Volume Properties
Accessible surface: 579.211	Positive charged surface: 326.07	Negative charged surface: 253.14	Volume: 325.75
Hydrophobic surface: 477.172	Hydrophilic surface: 102.039

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.