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MMsINC code: MMs00908868

Type: Neutral
Formula: C₂₃H₂₆N₄O

SMILES:

O=C(N1CCN(CC1)C)c1cc(nc2c1cccc2)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C23H26N4O/c1-16-8-9-18(14-17(16)2)24-22-15-20(19-6-4-5-7-21(19)25-22)23(28)27-12-10-26(3)11-13-27/h4-9,14-15H,10-13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.574 kcal/mol

Physical Properties
Molecular Weight: 374.488 g/mol	logS: -4.93971	SlogP: 3.98284	Reactive groups: 0

Topological Properties
Globularity: 0.0599644	Sterimol/B1: 2.82779	Sterimol/B2: 4.50296	Sterimol/B3: 4.55103
Sterimol/B4: 7.44558	Sterimol/L: 17.8279

Surface and Volume Properties
Accessible surface: 658.212	Positive charged surface: 462.643	Negative charged surface: 190.352	Volume: 376.5
Hydrophobic surface: 595.62	Hydrophilic surface: 62.592

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00908869
CHEMDIV-ZINC03056252