MMsINC Database Search


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MMsINC code: MMs03699660

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NCC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H24N4O/c1-2-23-20-8-5-11-24-21(20)25-12-14-26(15-13-25)22(27)19-10-9-17-6-3-4-7-18(17)16-19/h3-11,16,23H,2,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.565 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -4.35028	SlogP: 3.629	Reactive groups: 0

Topological Properties
Globularity: 0.120744	Sterimol/B1: 2.1344	Sterimol/B2: 3.78587	Sterimol/B3: 5.41277
Sterimol/B4: 7.7981	Sterimol/L: 16.7222

Surface and Volume Properties
Accessible surface: 639.28	Positive charged surface: 440.339	Negative charged surface: 189.415	Volume: 359.625
Hydrophobic surface: 557.78	Hydrophilic surface: 81.5

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.