MMsINC Database Search


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MMsINC code: MMs01143811

Type: Neutral
Formula: C₂₂H₃₀N₄O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(CC=C)C(=O)Nc1ccccc1C)C

InChI:

InChI=1/C22H30N4O3/c1-5-12-26(22(28)23-20-11-7-6-9-18(20)2)17-21(27)25(14-15-29-4)16-19-10-8-13-24(19)3/h5-11,13H,1,12,14-17H2,2-4H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8054 kcal/mol

Physical Properties
Molecular Weight: 398.507 g/mol	logS: -2.44617	SlogP: 3.65422	Reactive groups: 0

Topological Properties
Globularity: 0.14428	Sterimol/B1: 3.19009	Sterimol/B2: 3.60065	Sterimol/B3: 6.84639
Sterimol/B4: 8.24352	Sterimol/L: 16.6016

Surface and Volume Properties
Accessible surface: 711.456	Positive charged surface: 487.044	Negative charged surface: 224.413	Volume: 407.125
Hydrophobic surface: 596.095	Hydrophilic surface: 115.361

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.