MMsINC Database Search


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MMsINC code: MMs01170579

Type: Neutral
Formula: C₂₃H₃₁N₅O

SMILES:

O=C(Nc1cc(ccc1)CC)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1

InChI:

InChI=1/C23H31N5O/c1-4-18-6-5-7-19(14-18)26-23(29)28-13-10-21-20(15-28)22(25-17(3)24-21)27-11-8-16(2)9-12-27/h5-7,14,16H,4,8-13,15H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5273 kcal/mol

Physical Properties
Molecular Weight: 393.535 g/mol	logS: -4.81922	SlogP: 4.44026	Reactive groups: 0

Topological Properties
Globularity: 0.0634653	Sterimol/B1: 2.24446	Sterimol/B2: 5.65258	Sterimol/B3: 5.93518
Sterimol/B4: 6.37089	Sterimol/L: 18.5255

Surface and Volume Properties
Accessible surface: 715.634	Positive charged surface: 528.701	Negative charged surface: 186.933	Volume: 399.25
Hydrophobic surface: 603.83	Hydrophilic surface: 111.804

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.