MMsINC Database Search


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MMsINC code: MMs01059993

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C22H26N4O/c1-4-26-17(3)16(2)19-15-18(8-9-20(19)26)22(27)25-13-11-24(12-14-25)21-7-5-6-10-23-21/h5-10,15H,4,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.005 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -3.33371	SlogP: 3.90184	Reactive groups: 0

Topological Properties
Globularity: 0.111389	Sterimol/B1: 2.44208	Sterimol/B2: 3.95494	Sterimol/B3: 5.01554
Sterimol/B4: 7.1632	Sterimol/L: 17.6124

Surface and Volume Properties
Accessible surface: 648.232	Positive charged surface: 448.069	Negative charged surface: 194.319	Volume: 370
Hydrophobic surface: 567.683	Hydrophilic surface: 80.549

Pharmacophoric Properties
Hydrogen bond donors: 0	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.