MMsINC Database Search


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MMsINC code: MMs01202678

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O=C(N(Cc1ccccc1C)C(CCc1ccccc1)C)c1n(nc(c1)C)C

InChI:

InChI=1/C24H29N3O/c1-18-10-8-9-13-22(18)17-27(24(28)23-16-19(2)25-26(23)4)20(3)14-15-21-11-6-5-7-12-21/h5-13,16,20H,14-15,17H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.908 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -4.82155	SlogP: 5.32621	Reactive groups: 0

Topological Properties
Globularity: 0.169993	Sterimol/B1: 2.23105	Sterimol/B2: 5.21856	Sterimol/B3: 6.20143
Sterimol/B4: 6.84097	Sterimol/L: 16.1647

Surface and Volume Properties
Accessible surface: 632.201	Positive charged surface: 397.567	Negative charged surface: 234.633	Volume: 390.875
Hydrophobic surface: 585.429	Hydrophilic surface: 46.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.