MMsINC Database Search


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MMsINC code: MMs02967534

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(NCCc1nc2n(c1)C=CC(=C2)C)C(CC)c1ccccc1

InChI:

InChI=1/C20H23N3O/c1-3-18(16-7-5-4-6-8-16)20(24)21-11-9-17-14-23-12-10-15(2)13-19(23)22-17/h4-8,10,12-14,18H,3,9,11H2,1-2H3,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6188 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -3.853	SlogP: 3.62317	Reactive groups: 0

Topological Properties
Globularity: 0.0494523	Sterimol/B1: 2.35035	Sterimol/B2: 2.51828	Sterimol/B3: 5.25076
Sterimol/B4: 6.84788	Sterimol/L: 18.7095

Surface and Volume Properties
Accessible surface: 628.864	Positive charged surface: 399.685	Negative charged surface: 229.179	Volume: 332.875
Hydrophobic surface: 542.223	Hydrophilic surface: 86.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.