MMsINC Database Search


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MMsINC code: MMs02318236

Type: Neutral
Formula: C₂₃H₂₈N₄O₂

SMILES:

O=C(Nc1ccc(cc1)Cc1ccc(NC(=O)N2CC2(C)C)cc1)N1CC1(C)C

InChI:

InChI=1/C23H28N4O2/c1-22(2)14-26(22)20(28)24-18-9-5-16(6-10-18)13-17-7-11-19(12-8-17)25-21(29)27-15-23(27,3)4/h5-12H,13-15H2,1-4H3,(H,24,28)(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.4 kcal/mol

Physical Properties
Molecular Weight: 392.503 g/mol	logS: -4.98242	SlogP: 4.52957	Reactive groups: 1

Topological Properties
Globularity: 0.0446707	Sterimol/B1: 3.96388	Sterimol/B2: 4.24664	Sterimol/B3: 4.36933
Sterimol/B4: 5.22859	Sterimol/L: 23.043

Surface and Volume Properties
Accessible surface: 752.165	Positive charged surface: 491.386	Negative charged surface: 260.779	Volume: 404.625
Hydrophobic surface: 663.071	Hydrophilic surface: 89.094

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.