MMsINC Database Search


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MMsINC code: MMs01162323

Type: Neutral
Formula: C₂₂H₃₂N₄O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(CCC)C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C22H32N4O3/c1-5-12-26(22(28)23-19-10-8-18(2)9-11-19)17-21(27)25(14-15-29-4)16-20-7-6-13-24(20)3/h6-11,13H,5,12,14-17H2,1-4H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5476 kcal/mol

Physical Properties
Molecular Weight: 400.523 g/mol	logS: -2.79237	SlogP: 3.87822	Reactive groups: 0

Topological Properties
Globularity: 0.0959725	Sterimol/B1: 2.35344	Sterimol/B2: 3.25122	Sterimol/B3: 4.79173
Sterimol/B4: 12.278	Sterimol/L: 18.2302

Surface and Volume Properties
Accessible surface: 724.522	Positive charged surface: 527.805	Negative charged surface: 196.717	Volume: 413.25
Hydrophobic surface: 639.693	Hydrophilic surface: 84.829

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.