MMsINC Database Search


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MMsINC code: MMs01141851

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O=C(NC(C(C)C)C)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C24H29N3O/c1-15(2)19(6)25-24(28)23-14-22(20-11-10-17(4)18(5)13-20)26-27(23)21-9-7-8-16(3)12-21/h7-15,19H,1-6H3,(H,25,28)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9134 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -6.71274	SlogP: 5.23886	Reactive groups: 0

Topological Properties
Globularity: 0.0609756	Sterimol/B1: 2.43325	Sterimol/B2: 2.68323	Sterimol/B3: 4.94845
Sterimol/B4: 11.4749	Sterimol/L: 16.9066

Surface and Volume Properties
Accessible surface: 702.437	Positive charged surface: 429.798	Negative charged surface: 272.638	Volume: 399.5
Hydrophobic surface: 606.451	Hydrophilic surface: 95.986

Pharmacophoric Properties
Hydrogen bond donors: 1	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.