MMsINC Database Search


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MMsINC code: MMs00372791

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(N1c2n(ncn2)C(CC1c1ccccc1)c1ccccc1)C(C)C

InChI:

InChI=1/C21H22N4O/c1-15(2)20(26)24-18(16-9-5-3-6-10-16)13-19(17-11-7-4-8-12-17)25-21(24)22-14-23-25/h3-12,14-15,18-19H,13H2,1-2H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.915 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -4.87254	SlogP: 4.1925	Reactive groups: 0

Topological Properties
Globularity: 0.173424	Sterimol/B1: 2.95056	Sterimol/B2: 3.17485	Sterimol/B3: 5.08345
Sterimol/B4: 8.31653	Sterimol/L: 13.8601

Surface and Volume Properties
Accessible surface: 580.773	Positive charged surface: 381.382	Negative charged surface: 199.391	Volume: 343.5
Hydrophobic surface: 478.785	Hydrophilic surface: 101.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.