MMsINC Database Search


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MMsINC code: MMs01165417

Type: Neutral
Formula: C₂₃H₃₄N₄O₂

SMILES:

O=C(N(Cc1n(ccc1)C)CC(C)C)CN(CCC)C(=O)NCc1ccccc1

InChI:

InChI=1/C23H34N4O2/c1-5-13-26(23(29)24-15-20-10-7-6-8-11-20)18-22(28)27(16-19(2)3)17-21-12-9-14-25(21)4/h6-12,14,19H,5,13,15-18H2,1-4H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6931 kcal/mol

Physical Properties
Molecular Weight: 398.551 g/mol	logS: -2.8506	SlogP: 4.5235	Reactive groups: 0

Topological Properties
Globularity: 0.0787767	Sterimol/B1: 2.33173	Sterimol/B2: 2.39605	Sterimol/B3: 4.98787
Sterimol/B4: 10.6856	Sterimol/L: 17.4375

Surface and Volume Properties
Accessible surface: 725.855	Positive charged surface: 488.572	Negative charged surface: 237.284	Volume: 421.625
Hydrophobic surface: 595.233	Hydrophilic surface: 130.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.