MMsINC Database Search


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MMsINC code: MMs00130854

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1c2ccc(nc2N(C=C1C(=O)Nc1ccc(cc1)CC)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5688 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.72749	SlogP: 3.49759	Reactive groups: 1

Topological Properties
Globularity: 0.0190187	Sterimol/B1: 2.28337	Sterimol/B2: 3.63554	Sterimol/B3: 4.66394
Sterimol/B4: 5.58999	Sterimol/L: 19.3629

Surface and Volume Properties
Accessible surface: 619.99	Positive charged surface: 402.886	Negative charged surface: 217.104	Volume: 333.125
Hydrophobic surface: 492.304	Hydrophilic surface: 127.686

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.