MMsINC Database Search


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

MMsINC code: MMs00507871

Type: Ionized
Formula: C₂₃H₂₆N₃O₃+

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CCN2CC[NH2+]CC2)C1=O)c1ccccc1

InChI:

InChI=1/C23H25N3O3/c27-21(18-9-5-2-6-10-18)19-20(17-7-3-1-4-8-17)26(23(29)22(19)28)16-15-25-13-11-24-12-14-25/h1-10,20,24,28H,11-16H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0396 kcal/mol

Physical Properties
Molecular Weight: 392.479 g/mol	logS: -3.65188	SlogP: 1.2394	Reactive groups: 1

Topological Properties
Globularity: 0.186607	Sterimol/B1: 2.86032	Sterimol/B2: 2.89267	Sterimol/B3: 8.25575
Sterimol/B4: 9.0154	Sterimol/L: 16.6784

Surface and Volume Properties
Accessible surface: 667.227	Positive charged surface: 467.034	Negative charged surface: 200.194	Volume: 389.125
Hydrophobic surface: 503.068	Hydrophilic surface: 164.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs00507866
CHEMBLOCK-ZINC00716685