MMsINC Database Search


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MMsINC code: MMs01148071

Type: Neutral
Formula: C₂₂H₃₀N₄O₃

SMILES:

O(CCN(CC(=O)N(Cc1n(ccc1)C)C1CC1)C(=O)NCc1ccccc1)C

InChI:

InChI=1/C22H30N4O3/c1-24-12-6-9-20(24)16-26(19-10-11-19)21(27)17-25(13-14-29-2)22(28)23-15-18-7-4-3-5-8-18/h3-9,12,19H,10-11,13-17H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2597 kcal/mol

Physical Properties
Molecular Weight: 398.507 g/mol	logS: -2.28589	SlogP: 3.2663	Reactive groups: 0

Topological Properties
Globularity: 0.112126	Sterimol/B1: 4.28718	Sterimol/B2: 4.43981	Sterimol/B3: 5.1511
Sterimol/B4: 5.49093	Sterimol/L: 18.413

Surface and Volume Properties
Accessible surface: 705.279	Positive charged surface: 502.871	Negative charged surface: 202.408	Volume: 405.375
Hydrophobic surface: 595.855	Hydrophilic surface: 109.424

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.