MMsINC Database Search


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MMsINC code: MMs01664091

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O=C(C)c1ccc(N2CCN(CC2)C(=O)\C=C\c2nc3c(cc2)cccc3)cc1

InChI:

InChI=1/C24H23N3O2/c1-18(28)19-7-11-22(12-8-19)26-14-16-27(17-15-26)24(29)13-10-21-9-6-20-4-2-3-5-23(20)25-21/h2-13H,14-17H2,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.252 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -4.85516	SlogP: 3.7994	Reactive groups: 0

Topological Properties
Globularity: 0.0438298	Sterimol/B1: 2.40973	Sterimol/B2: 4.14469	Sterimol/B3: 5.67256
Sterimol/B4: 6.77278	Sterimol/L: 20.5706

Surface and Volume Properties
Accessible surface: 677.973	Positive charged surface: 405.052	Negative charged surface: 268	Volume: 379.25
Hydrophobic surface: 571.079	Hydrophilic surface: 106.894

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.