MMsINC Database Search


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MMsINC code: MMs01174407

Type: Neutral
Formula: C₂₃H₃₄N₄O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(C(C)C)C(=O)Nc1ccc(cc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.061 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -3.07828	SlogP: 4.18504	Reactive groups: 0

Topological Properties
Globularity: 0.0942141	Sterimol/B1: 3.19413	Sterimol/B2: 4.87675	Sterimol/B3: 5.35983
Sterimol/B4: 7.68542	Sterimol/L: 18.0171

Surface and Volume Properties
Accessible surface: 719.802	Positive charged surface: 510.474	Negative charged surface: 209.328	Volume: 427.625
Hydrophobic surface: 627.237	Hydrophilic surface: 92.565

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.