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MMsINC code: MMs00827969

Type: Neutral
Formula: C₂₈H₂₇N₃O

SMILES:

O=C(N1CCN(CC1)Cc1ccccc1)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.745 kcal/mol

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

Topological Properties
Globularity: 0.121494	Sterimol/B1: 2.94197	Sterimol/B2: 4.03253	Sterimol/B3: 4.93254
Sterimol/B4: 10.6835	Sterimol/L: 16.4791

Surface and Volume Properties
Accessible surface: 732.928	Positive charged surface: 447.501	Negative charged surface: 274.863	Volume: 428.75
Hydrophobic surface: 681.868	Hydrophilic surface: 51.06

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

MMs00827970
CHEMBRIDGE-ZINC05020953