MMsINC Database Search


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MMsINC code: MMs00924768

Type: Neutral
Formula: C₂₈H₂₁N₃O

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C28H21N3O/c32-28(30-23-12-10-20(11-13-23)18-21-14-16-29-17-15-21)25-19-27(22-6-2-1-3-7-22)31-26-9-5-4-8-24(25)26/h1-17,19H,18H2,(H,30,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.42 kcal/mol

Physical Properties
Molecular Weight: 415.496 g/mol	logS: -7.19683	SlogP: 6.13987	Reactive groups: 0

Topological Properties
Globularity: 0.0391901	Sterimol/B1: 2.45991	Sterimol/B2: 3.97823	Sterimol/B3: 4.32391
Sterimol/B4: 11.1901	Sterimol/L: 18.7629

Surface and Volume Properties
Accessible surface: 720.579	Positive charged surface: 420.348	Negative charged surface: 289.16	Volume: 413.25
Hydrophobic surface: 655.966	Hydrophilic surface: 64.613

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.