MMsINC Database Search


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MMsINC code: MMs01133859

Type: Neutral
Formula: C₂₃H₃₂N₄O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(CC=C)C(=O)Nc1c(cccc1C)C)C

InChI:

InChI=1/C23H32N4O3/c1-6-12-27(23(29)24-22-18(2)9-7-10-19(22)3)17-21(28)26(14-15-30-5)16-20-11-8-13-25(20)4/h6-11,13H,1,12,14-17H2,2-5H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5996 kcal/mol

Physical Properties
Molecular Weight: 412.534 g/mol	logS: -2.60664	SlogP: 3.96264	Reactive groups: 0

Topological Properties
Globularity: 0.225327	Sterimol/B1: 2.51268	Sterimol/B2: 3.95213	Sterimol/B3: 8.22898
Sterimol/B4: 8.81245	Sterimol/L: 17.2962

Surface and Volume Properties
Accessible surface: 720.976	Positive charged surface: 500.825	Negative charged surface: 220.15	Volume: 424.375
Hydrophobic surface: 609.387	Hydrophilic surface: 111.589

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.