MMsINC Database Search


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MMsINC code: MMs02734072

Type: Neutral
Formula: C₂₃H₃₄N₄O₂

SMILES:

O=C(N(CC(=O)Nc1n(nc(c1)C(C)(C)C)C(C)(C)C)CC)c1ccc(cc1)C

InChI:

InChI=1/C23H34N4O2/c1-9-26(21(29)17-12-10-16(2)11-13-17)15-20(28)24-19-14-18(22(3,4)5)25-27(19)23(6,7)8/h10-14H,9,15H2,1-8H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.387 kcal/mol

Physical Properties
Molecular Weight: 398.551 g/mol	logS: -4.76422	SlogP: 4.65632	Reactive groups: 0

Topological Properties
Globularity: 0.309024	Sterimol/B1: 2.54732	Sterimol/B2: 3.8285	Sterimol/B3: 7.27818
Sterimol/B4: 9.72149	Sterimol/L: 15.2115

Surface and Volume Properties
Accessible surface: 713.385	Positive charged surface: 471.028	Negative charged surface: 242.356	Volume: 416.625
Hydrophobic surface: 541.076	Hydrophilic surface: 172.309

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.