MMsINC Database Search


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MMsINC code: MMs03960013

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1n(c2c(c1)cccc2)C

InChI:

InChI=1/C19H20N4O/c1-21-16-7-3-2-6-15(16)14-17(21)19(24)23-12-10-22(11-13-23)18-8-4-5-9-20-18/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.954 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -2.68556	SlogP: 2.8949	Reactive groups: 0

Topological Properties
Globularity: 0.0387552	Sterimol/B1: 2.40115	Sterimol/B2: 3.47626	Sterimol/B3: 3.66291
Sterimol/B4: 7.69932	Sterimol/L: 17.1025

Surface and Volume Properties
Accessible surface: 561.995	Positive charged surface: 389.858	Negative charged surface: 166.906	Volume: 315.125
Hydrophobic surface: 510.842	Hydrophilic surface: 51.153

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.