MMsINC Database Search


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MMsINC code: MMs02138257

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(Nc1cc(ccc1)C)N1CCN(CC1)c1c2c([nH]cc2)ccc1

InChI:

InChI=1/C20H22N4O/c1-15-4-2-5-16(14-15)22-20(25)24-12-10-23(11-13-24)19-7-3-6-18-17(19)8-9-21-18/h2-9,14,21H,10-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.067 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -3.95661	SlogP: 3.83042	Reactive groups: 0

Topological Properties
Globularity: 0.0670119	Sterimol/B1: 2.15581	Sterimol/B2: 3.74454	Sterimol/B3: 4.81551
Sterimol/B4: 5.80694	Sterimol/L: 18.5904

Surface and Volume Properties
Accessible surface: 602.513	Positive charged surface: 393.804	Negative charged surface: 205.312	Volume: 332.75
Hydrophobic surface: 507.201	Hydrophilic surface: 95.312

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