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MMsINC code: MMs00369042

Type: Neutral
Formula: C₂₉H₂₈N₂O

SMILES:

O=C(N1CCN(CC1)Cc1cc2c(cc1)cccc2)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C29H28N2O/c32-29(28(25-10-3-1-4-11-25)26-12-5-2-6-13-26)31-19-17-30(18-20-31)22-23-15-16-24-9-7-8-14-27(24)21-23/h1-16,21,28H,17-20,22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.976 kcal/mol

Physical Properties
Molecular Weight: 420.556 g/mol	logS: -6.82146	SlogP: 5.5825	Reactive groups: 0

Topological Properties
Globularity: 0.103848	Sterimol/B1: 2.46658	Sterimol/B2: 3.37805	Sterimol/B3: 5.47541
Sterimol/B4: 8.85995	Sterimol/L: 19.6391

Surface and Volume Properties
Accessible surface: 722.913	Positive charged surface: 444.528	Negative charged surface: 267.028	Volume: 431.5
Hydrophobic surface: 694.549	Hydrophilic surface: 28.364

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

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Ions/Tautomers related molecules

MMs00369043
ASINEX-ZINC04745902