MMsINC Database Search


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MMsINC code: MMs01665630

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N=C(N(c2c1cccc2)C)CCC(=O)Nc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H21N3O2/c1-27-21-10-6-5-9-20(21)24(29)26-22(27)15-16-23(28)25-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.883 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.27211	SlogP: 4.761	Reactive groups: 0

Topological Properties
Globularity: 0.00969658	Sterimol/B1: 2.18485	Sterimol/B2: 2.57	Sterimol/B3: 3.25372
Sterimol/B4: 6.88101	Sterimol/L: 22.8226

Surface and Volume Properties
Accessible surface: 668.622	Positive charged surface: 390.285	Negative charged surface: 267.427	Volume: 373.25
Hydrophobic surface: 564.372	Hydrophilic surface: 104.25

Pharmacophoric Properties
Hydrogen bond donors: 1	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.