MMsINC Database Search


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

MMsINC code: MMs02679989

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(Nc1ccc(cc1)CC)CCn1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C20H23N3O/c1-4-16-5-7-17(8-6-16)22-20(24)9-10-23-13-21-18-11-14(2)15(3)12-19(18)23/h5-8,11-13H,4,9-10H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6187 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.51392	SlogP: 4.51071	Reactive groups: 0

Topological Properties
Globularity: 0.0339262	Sterimol/B1: 2.98281	Sterimol/B2: 3.45837	Sterimol/B3: 3.50265
Sterimol/B4: 7.18463	Sterimol/L: 19.4327

Surface and Volume Properties
Accessible surface: 618.567	Positive charged surface: 407.69	Negative charged surface: 210.877	Volume: 331.125
Hydrophobic surface: 525.456	Hydrophilic surface: 93.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.