MMsINC Database Search


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MMsINC code: MMs02088200

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1)c1cc(ccc1)C

InChI:

InChI=1/C22H22N4O/c1-16-5-4-6-18(15-16)22(27)23-19-9-7-17(8-10-19)20-11-12-21(25-24-20)26-13-2-3-14-26/h4-12,15H,2-3,13-14H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.122 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -5.7497	SlogP: 4.30452	Reactive groups: 0

Topological Properties
Globularity: 0.0137155	Sterimol/B1: 2.46227	Sterimol/B2: 3.00558	Sterimol/B3: 3.67879
Sterimol/B4: 5.85473	Sterimol/L: 21.72

Surface and Volume Properties
Accessible surface: 646.045	Positive charged surface: 396.202	Negative charged surface: 245.233	Volume: 354.5
Hydrophobic surface: 553.939	Hydrophilic surface: 92.106

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.