MMsINC Database Search


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MMsINC code: MMs01176842

Type: Neutral
Formula: C₂₂H₃₀N₄O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1ccc(N)cc1C(=O)NCC(C)C

InChI:

InChI=1/C22H30N4O2/c1-16(2)15-24-22(27)18-14-17(23)8-9-19(18)25-10-12-26(13-11-25)20-6-4-5-7-21(20)28-3/h4-9,14,16H,10-13,15,23H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=226.163 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -3.83102	SlogP: 2.9898	Reactive groups: 0

Topological Properties
Globularity: 0.0393919	Sterimol/B1: 2.23996	Sterimol/B2: 3.27697	Sterimol/B3: 3.9288
Sterimol/B4: 10.4294	Sterimol/L: 17.7525

Surface and Volume Properties
Accessible surface: 690.361	Positive charged surface: 525.28	Negative charged surface: 165.081	Volume: 387.75
Hydrophobic surface: 541.426	Hydrophilic surface: 148.935

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.