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MMsINC code: MMs00404451

Type: Neutral
Formula: C₂₈H₂₇N₃O

SMILES:

O=C(N1CCN(CC1)Cc1ccccc1)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C28H27N3O/c1-21-11-13-23(14-12-21)27-19-25(24-9-5-6-10-26(24)29-27)28(32)31-17-15-30(16-18-31)20-22-7-3-2-4-8-22/h2-14,19H,15-18,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.922 kcal/mol

Physical Properties
Molecular Weight: 421.544 g/mol	logS: -6.69729	SlogP: 5.43462	Reactive groups: 0

Topological Properties
Globularity: 0.131789	Sterimol/B1: 2.19855	Sterimol/B2: 4.06271	Sterimol/B3: 5.12979
Sterimol/B4: 12.516	Sterimol/L: 15.3171

Surface and Volume Properties
Accessible surface: 727.023	Positive charged surface: 450.775	Negative charged surface: 267.562	Volume: 428.125
Hydrophobic surface: 673.626	Hydrophilic surface: 53.397

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules

MMs00404452
ASINEX-ZINC04917438