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MMsINC code: MMs00887733

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O=C(N1CCN(CC1)CC)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C24H29N3O/c1-4-25-12-14-26(15-13-25)24(28)21-10-11-23-22(16-21)18(2)19(3)27(23)17-20-8-6-5-7-9-20/h5-11,16H,4,12-15,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.72 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -4.22463	SlogP: 4.35054	Reactive groups: 0

Topological Properties
Globularity: 0.0502239	Sterimol/B1: 3.71054	Sterimol/B2: 3.85575	Sterimol/B3: 4.76943
Sterimol/B4: 5.53055	Sterimol/L: 19.4581

Surface and Volume Properties
Accessible surface: 670.703	Positive charged surface: 447.099	Negative charged surface: 217.933	Volume: 393.125
Hydrophobic surface: 599.314	Hydrophilic surface: 71.389

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00887734
CHEMDIV-ZINC02764581