MMsINC Database Search


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MMsINC code: MMs00416443

Type: Neutral
Formula: C₂₃H₃₂N₄O₂

SMILES:

O(C)c1cc(C)c(NC(=O)C2CCN(CC2)c2nc(cc(n2)C)C)cc1C(C)C

InChI:

InChI=1/C23H32N4O2/c1-14(2)19-13-20(15(3)11-21(19)29-6)26-22(28)18-7-9-27(10-8-18)23-24-16(4)12-17(5)25-23/h11-14,18H,7-10H2,1-6H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.193 kcal/mol

Physical Properties
Molecular Weight: 396.535 g/mol	logS: -5.15072	SlogP: 4.38896	Reactive groups: 0

Topological Properties
Globularity: 0.0728554	Sterimol/B1: 2.02231	Sterimol/B2: 3.8523	Sterimol/B3: 5.44173
Sterimol/B4: 8.80429	Sterimol/L: 20.4168

Surface and Volume Properties
Accessible surface: 735.189	Positive charged surface: 556.704	Negative charged surface: 178.485	Volume: 407.375
Hydrophobic surface: 643.462	Hydrophilic surface: 91.727

Pharmacophoric Properties
Hydrogen bond donors: 1	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.