MMsINC Database Search


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MMsINC code: MMs00766782

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(n1c2c(cccc2)c(C)c1C)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C21H24N4O/c1-16-17(2)25(19-8-4-3-7-18(16)19)21(26)15-23-11-13-24(14-12-23)20-9-5-6-10-22-20/h3-10H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.777 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -3.25156	SlogP: 3.11554	Reactive groups: 0

Topological Properties
Globularity: 0.035427	Sterimol/B1: 2.97402	Sterimol/B2: 3.27957	Sterimol/B3: 3.62715
Sterimol/B4: 7.49629	Sterimol/L: 18.4442

Surface and Volume Properties
Accessible surface: 623.038	Positive charged surface: 422.922	Negative charged surface: 194.311	Volume: 351.5
Hydrophobic surface: 572.864	Hydrophilic surface: 50.174

Pharmacophoric Properties
Hydrogen bond donors: 0	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.