MMsINC Database Search


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MMsINC code: MMs00428298

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)CCc1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C21H24N4O/c1-16-7-8-18-19(15-16)23-20(22-18)9-10-21(26)25-13-11-24(12-14-25)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.261 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -3.96444	SlogP: 3.15269	Reactive groups: 0

Topological Properties
Globularity: 0.0504155	Sterimol/B1: 3.04783	Sterimol/B2: 3.07042	Sterimol/B3: 4.96205
Sterimol/B4: 7.05072	Sterimol/L: 19.7806

Surface and Volume Properties
Accessible surface: 648.841	Positive charged surface: 440.75	Negative charged surface: 208.09	Volume: 349.875
Hydrophobic surface: 562.055	Hydrophilic surface: 86.786

Pharmacophoric Properties
Hydrogen bond donors: 2	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.