MMsINC Database Search


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

MMsINC code: MMs01066876

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(N(Cc1ccccc1)CCc1ccccc1)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C25H23N3O/c29-25(24-18-23(26-27-24)22-14-8-3-9-15-22)28(19-21-12-6-2-7-13-21)17-16-20-10-4-1-5-11-20/h1-15,18H,16-17,19H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.231 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.00643	SlogP: 5.22817	Reactive groups: 0

Topological Properties
Globularity: 0.0698093	Sterimol/B1: 2.44327	Sterimol/B2: 3.23784	Sterimol/B3: 4.43574
Sterimol/B4: 12.044	Sterimol/L: 16.9363

Surface and Volume Properties
Accessible surface: 660.408	Positive charged surface: 358.395	Negative charged surface: 302.013	Volume: 387.375
Hydrophobic surface: 604.153	Hydrophilic surface: 56.255

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.