MMsINC Database Search


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

MMsINC code: MMs02389485

Type: Tautomer
Formula: C₂₂H₃₀N₂

SMILES:

N(Cc1ccccc1)(CCN1CC(CCCC1)C)c1ccccc1

InChI:

InChI=1/C22H30N2/c1-20-10-8-9-15-23(18-20)16-17-24(22-13-6-3-7-14-22)19-21-11-4-2-5-12-21/h2-7,11-14,20H,8-10,15-19H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.11 kcal/mol

Physical Properties
Molecular Weight: 322.496 g/mol	logS: -4.13577	SlogP: 5.0816	Reactive groups: 0

Topological Properties
Globularity: 0.123832	Sterimol/B1: 2.30859	Sterimol/B2: 4.78757	Sterimol/B3: 6.1209
Sterimol/B4: 7.48461	Sterimol/L: 15.0612

Surface and Volume Properties
Accessible surface: 614.344	Positive charged surface: 417.327	Negative charged surface: 197.017	Volume: 358.875
Hydrophobic surface: 582.151	Hydrophilic surface: 32.193

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs02389484
NCID-ZINC04522855