MMsINC Database Search


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MMsINC code: MMs01142855

Type: Neutral
Formula: C₂₃H₃₄N₄O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(C(C)C)C(=O)Nc1ccccc1CC)C

InChI:

InChI=1/C23H34N4O3/c1-6-19-10-7-8-12-21(19)24-23(29)27(18(2)3)17-22(28)26(14-15-30-5)16-20-11-9-13-25(20)4/h7-13,18H,6,14-17H2,1-5H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.313 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -3.11958	SlogP: 4.13057	Reactive groups: 0

Topological Properties
Globularity: 0.125779	Sterimol/B1: 3.50894	Sterimol/B2: 3.76434	Sterimol/B3: 5.31441
Sterimol/B4: 8.76614	Sterimol/L: 17.0576

Surface and Volume Properties
Accessible surface: 713.521	Positive charged surface: 513.063	Negative charged surface: 200.458	Volume: 431.625
Hydrophobic surface: 603.602	Hydrophilic surface: 109.919

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.