MMsINC Database Search


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MMsINC code: MMs00130852

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1c2ccc(nc2N(C=C1C(=O)Nc1ccc(cc1C)C)CC)C

InChI:

InChI=1/C20H21N3O2/c1-5-23-11-16(18(24)15-8-7-14(4)21-19(15)23)20(25)22-17-9-6-12(2)10-13(17)3/h6-11H,5H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2579 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.37274	SlogP: 3.55206	Reactive groups: 1

Topological Properties
Globularity: 0.0302722	Sterimol/B1: 2.31595	Sterimol/B2: 2.36108	Sterimol/B3: 4.18514
Sterimol/B4: 7.68449	Sterimol/L: 18.0487

Surface and Volume Properties
Accessible surface: 599.801	Positive charged surface: 383.312	Negative charged surface: 216.489	Volume: 332.125
Hydrophobic surface: 504.396	Hydrophilic surface: 95.405

Pharmacophoric Properties
Hydrogen bond donors: 1	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.