MMsINC Database Search


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MMsINC code: MMs01944323

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O=C1C2=C(N=C(N(Cc3ccccc3)C2=O)CCCCC)N(c2c1cccc2)C

InChI:

InChI=1/C24H25N3O2/c1-3-4-6-15-20-25-23-21(22(28)18-13-9-10-14-19(18)26(23)2)24(29)27(20)16-17-11-7-5-8-12-17/h5,7-14H,3-4,6,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1972 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -6.62315	SlogP: 4.8183	Reactive groups: 1

Topological Properties
Globularity: 0.0874428	Sterimol/B1: 2.53016	Sterimol/B2: 3.78651	Sterimol/B3: 4.17222
Sterimol/B4: 11.1973	Sterimol/L: 16.4627

Surface and Volume Properties
Accessible surface: 656.34	Positive charged surface: 438.455	Negative charged surface: 217.885	Volume: 385.25
Hydrophobic surface: 551.326	Hydrophilic surface: 105.014

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.