MMsINC Database Search


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MMsINC code: MMs00518834

Type: Neutral
Formula: C₂₄H₂₅N₃O

SMILES:

O=C1N=C(N(CCc2c3cc(ccc3[nH]c2C)C)C(C)=C1c1ccccc1)C

InChI:

InChI=1/C24H25N3O/c1-15-10-11-22-21(14-15)20(16(2)25-22)12-13-27-17(3)23(24(28)26-18(27)4)19-8-6-5-7-9-19/h5-11,14,25H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7233 kcal/mol

Physical Properties
Molecular Weight: 371.484 g/mol	logS: -5.5582	SlogP: 5.01901	Reactive groups: 0

Topological Properties
Globularity: 0.0436792	Sterimol/B1: 3.26245	Sterimol/B2: 3.49134	Sterimol/B3: 3.80591
Sterimol/B4: 7.98096	Sterimol/L: 18.2541

Surface and Volume Properties
Accessible surface: 642.205	Positive charged surface: 375.24	Negative charged surface: 262.126	Volume: 380.125
Hydrophobic surface: 540.337	Hydrophilic surface: 101.868

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.