MMsINC Database Search


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MMsINC code: MMs01190669

Type: Neutral
Formula: C₂₄H₃₀N₄O₂

SMILES:

o1nc(nc1CCN(Cc1ccccc1)C(=O)CC(C)C)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C24H30N4O2/c1-18(2)16-23(29)28(17-19-8-6-5-7-9-19)15-14-22-25-24(26-30-22)20-10-12-21(13-11-20)27(3)4/h5-13,18H,14-17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.965 kcal/mol

Physical Properties
Molecular Weight: 406.53 g/mol	logS: -6.22022	SlogP: 4.68637	Reactive groups: 0

Topological Properties
Globularity: 0.0431759	Sterimol/B1: 2.97827	Sterimol/B2: 3.45731	Sterimol/B3: 4.37856
Sterimol/B4: 9.96444	Sterimol/L: 19.978

Surface and Volume Properties
Accessible surface: 737.034	Positive charged surface: 498.078	Negative charged surface: 238.956	Volume: 418.75
Hydrophobic surface: 623.93	Hydrophilic surface: 113.104

Pharmacophoric Properties
Hydrogen bond donors: 0	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.