MMsINC Database Search


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MMsINC code: MMs01144646

Type: Neutral
Formula: C₂₄H₃₆N₄O₂

SMILES:

O=C(N(Cc1ccccc1)Cc1n(ccc1)C)CN(CCCC)C(=O)NC(C)(C)C

InChI:

InChI=1/C24H36N4O2/c1-6-7-16-27(23(30)25-24(2,3)4)19-22(29)28(17-20-12-9-8-10-13-20)18-21-14-11-15-26(21)5/h8-15H,6-7,16-19H2,1-5H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3018 kcal/mol

Physical Properties
Molecular Weight: 412.578 g/mol	logS: -3.6167	SlogP: 5.0561	Reactive groups: 0

Topological Properties
Globularity: 0.0883458	Sterimol/B1: 2.45514	Sterimol/B2: 3.56185	Sterimol/B3: 3.94823
Sterimol/B4: 11.4725	Sterimol/L: 14.6358

Surface and Volume Properties
Accessible surface: 722.837	Positive charged surface: 484.542	Negative charged surface: 238.295	Volume: 440.375
Hydrophobic surface: 583.049	Hydrophilic surface: 139.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.