MMsINC Database Search


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

MMsINC code: MMs02726562

Type: Neutral
Formula: C₂₈H₂₇N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1cc(nc2c1cccc2)-c1cc(ccc1C)C

InChI:

InChI=1/C28H27N3O/c1-20-12-13-21(2)24(18-20)27-19-25(23-10-6-7-11-26(23)29-27)28(32)31-16-14-30(15-17-31)22-8-4-3-5-9-22/h3-13,18-19H,14-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.545 kcal/mol

Physical Properties
Molecular Weight: 421.544 g/mol	logS: -7.22717	SlogP: 5.48104	Reactive groups: 0

Topological Properties
Globularity: 0.0893448	Sterimol/B1: 2.15224	Sterimol/B2: 3.46129	Sterimol/B3: 4.89539
Sterimol/B4: 11.8449	Sterimol/L: 17.9745

Surface and Volume Properties
Accessible surface: 711.231	Positive charged surface: 432.397	Negative charged surface: 270.929	Volume: 427.625
Hydrophobic surface: 663.38	Hydrophilic surface: 47.851

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.