MMsINC Database Search


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

MMsINC code: MMs00850320

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1c(cccc1OC)CNc1cc2ncn(c2cc1)CC

InChI:

InChI=1/C18H21N3O2/c1-4-21-12-20-15-10-14(8-9-16(15)21)19-11-13-6-5-7-17(22-2)18(13)23-3/h5-10,12,19H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.889 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.69092	SlogP: 4.2183	Reactive groups: 0

Topological Properties
Globularity: 0.066183	Sterimol/B1: 3.1292	Sterimol/B2: 3.39302	Sterimol/B3: 4.2231
Sterimol/B4: 5.69909	Sterimol/L: 17.4722

Surface and Volume Properties
Accessible surface: 586.646	Positive charged surface: 434.649	Negative charged surface: 151.997	Volume: 313.625
Hydrophobic surface: 506.519	Hydrophilic surface: 80.127

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.