MMsINC Database Search


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MMsINC code: MMs00373365

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(N1c2n(ncn2)C(CC1c1ccccc1)c1ccc(cc1)C)C

InChI:

InChI=1/C20H20N4O/c1-14-8-10-17(11-9-14)19-12-18(16-6-4-3-5-7-16)23(15(2)25)20-21-13-22-24(19)20/h3-11,13,18-19H,12H2,1-2H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.347 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.94292	SlogP: 3.86482	Reactive groups: 0

Topological Properties
Globularity: 0.13356	Sterimol/B1: 3.06125	Sterimol/B2: 3.63713	Sterimol/B3: 4.96539
Sterimol/B4: 7.51342	Sterimol/L: 15.0161

Surface and Volume Properties
Accessible surface: 572.775	Positive charged surface: 369.227	Negative charged surface: 203.548	Volume: 327.75
Hydrophobic surface: 495.556	Hydrophilic surface: 77.219

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.