MMsINC Database Search


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MMsINC code: MMs00143007

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O1CCN(CC1)c1ccc(cc1)C1n2nc(cc2-c2c(N1)c(ccc2)C)C

InChI:

InChI=1/C22H24N4O/c1-15-4-3-5-19-20-14-16(2)24-26(20)22(23-21(15)19)17-6-8-18(9-7-17)25-10-12-27-13-11-25/h3-9,14,22-23H,10-13H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=215.811 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -4.39679	SlogP: 4.07144	Reactive groups: 0

Topological Properties
Globularity: 0.0738059	Sterimol/B1: 2.23166	Sterimol/B2: 4.11023	Sterimol/B3: 4.15804
Sterimol/B4: 10.4601	Sterimol/L: 17.1559

Surface and Volume Properties
Accessible surface: 639.49	Positive charged surface: 440.712	Negative charged surface: 198.778	Volume: 357.75
Hydrophobic surface: 591.131	Hydrophilic surface: 48.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.