MMsINC Database Search


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MMsINC code: MMs00416116

Type: Neutral
Formula: C₂₂H₃₀N₄O

SMILES:

OC1(CCN(CC1)c1nc(cc(n1)N1CCCCC1)C)Cc1ccccc1

InChI:

InChI=1/C22H30N4O/c1-18-16-20(25-12-6-3-7-13-25)24-21(23-18)26-14-10-22(27,11-15-26)17-19-8-4-2-5-9-19/h2,4-5,8-9,16,27H,3,6-7,10-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.3 kcal/mol

Physical Properties
Molecular Weight: 366.509 g/mol	logS: -4.30231	SlogP: 3.34929	Reactive groups: 0

Topological Properties
Globularity: 0.0673549	Sterimol/B1: 2.09326	Sterimol/B2: 3.21296	Sterimol/B3: 4.47746
Sterimol/B4: 9.54562	Sterimol/L: 16.6548

Surface and Volume Properties
Accessible surface: 654.387	Positive charged surface: 487.638	Negative charged surface: 166.749	Volume: 375.625
Hydrophobic surface: 593.811	Hydrophilic surface: 60.576

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.