MMsINC Database Search


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MMsINC code: MMs01839261

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C1C2=C(N=C(N(C2=O)c2cc(cc(c2)C)C)CCC)N(c2c1cccc2)C

InChI:

InChI=1/C23H23N3O2/c1-5-8-19-24-22-20(21(27)17-9-6-7-10-18(17)25(22)4)23(28)26(19)16-12-14(2)11-15(3)13-16/h6-7,9-13H,5,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.188 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -6.59651	SlogP: 4.39294	Reactive groups: 1

Topological Properties
Globularity: 0.109356	Sterimol/B1: 2.46082	Sterimol/B2: 4.68529	Sterimol/B3: 4.72075
Sterimol/B4: 9.432	Sterimol/L: 16.4479

Surface and Volume Properties
Accessible surface: 642.903	Positive charged surface: 425.988	Negative charged surface: 216.915	Volume: 368
Hydrophobic surface: 539.244	Hydrophilic surface: 103.659

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.