MMsINC Database Search


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

MMsINC code: MMs00910106

Type: Neutral
Formula: C₂₅H₂₉N₃O

SMILES:

Oc1cc(N(CC)CC)ccc1C1N(CCN1c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H29N3O/c1-3-26(4-2)22-15-16-23(24(29)19-22)25-27(20-11-7-5-8-12-20)17-18-28(25)21-13-9-6-10-14-21/h5-16,19,25,29H,3-4,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=250.987 kcal/mol

Physical Properties
Molecular Weight: 387.527 g/mol	logS: -5.05139	SlogP: 5.3593	Reactive groups: 0

Topological Properties
Globularity: 0.18089	Sterimol/B1: 2.03366	Sterimol/B2: 3.31447	Sterimol/B3: 5.42377
Sterimol/B4: 9.8494	Sterimol/L: 15.6848

Surface and Volume Properties
Accessible surface: 637.734	Positive charged surface: 438.922	Negative charged surface: 198.812	Volume: 400.5
Hydrophobic surface: 536.265	Hydrophilic surface: 101.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.