MMsINC Database Search


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

MMsINC code: MMs03211901

Type: Neutral
Formula: C₂₁H₃₀N₂

SMILES:

N(C(CC)C)c1ccc(cc1)Cc1ccc(NC(CC)C)cc1

InChI:

InChI=1/C21H30N2/c1-5-16(3)22-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)23-17(4)6-2/h7-14,16-17,22-23H,5-6,15H2,1-4H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7155 kcal/mol

Physical Properties
Molecular Weight: 310.485 g/mol	logS: -4.80656	SlogP: 5.69817	Reactive groups: 0

Topological Properties
Globularity: 0.0656588	Sterimol/B1: 3.65131	Sterimol/B2: 4.52347	Sterimol/B3: 4.55537
Sterimol/B4: 4.82814	Sterimol/L: 19.9415

Surface and Volume Properties
Accessible surface: 637.946	Positive charged surface: 439.201	Negative charged surface: 198.744	Volume: 354.625
Hydrophobic surface: 532.449	Hydrophilic surface: 105.497

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.