MMsINC Database Search


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

MMsINC code: MMs01175061

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O=C(Nc1ccc(cc1)C)N(Cc1n(ccc1)Cc1ccccc1)C(CC)C

InChI:

InChI=1/C24H29N3O/c1-4-20(3)27(24(28)25-22-14-12-19(2)13-15-22)18-23-11-8-16-26(23)17-21-9-6-5-7-10-21/h5-16,20H,4,17-18H2,1-3H3,(H,25,28)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4241 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -4.67826	SlogP: 6.21022	Reactive groups: 0

Topological Properties
Globularity: 0.0671506	Sterimol/B1: 2.46374	Sterimol/B2: 2.82367	Sterimol/B3: 5.28202
Sterimol/B4: 8.56785	Sterimol/L: 18.7839

Surface and Volume Properties
Accessible surface: 655.273	Positive charged surface: 385.288	Negative charged surface: 269.985	Volume: 395.25
Hydrophobic surface: 567.105	Hydrophilic surface: 88.168

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.