MMsINC Database Search


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MMsINC code: MMs00093701

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NC(C)c1ccccc1)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C21H23N3O/c1-4-17-18(5-2)24-20-13-16(11-12-19(20)23-17)21(25)22-14(3)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3,(H,22,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6099 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -3.95564	SlogP: 4.34104	Reactive groups: 0

Topological Properties
Globularity: 0.0477539	Sterimol/B1: 2.67607	Sterimol/B2: 2.89617	Sterimol/B3: 4.67085
Sterimol/B4: 5.91198	Sterimol/L: 18.1337

Surface and Volume Properties
Accessible surface: 624.256	Positive charged surface: 377.357	Negative charged surface: 246.899	Volume: 341
Hydrophobic surface: 499.38	Hydrophilic surface: 124.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.