MMsINC Database Search


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MMsINC code: MMs00265728

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O(C)c1ccccc1-n1c2c(nc1)cc(NCc1ccncc1)cc2

InChI:

InChI=1/C20H18N4O/c1-25-20-5-3-2-4-19(20)24-14-23-17-12-16(6-7-18(17)24)22-13-15-8-10-21-11-9-15/h2-12,14,22H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.167 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -3.87905	SlogP: 4.3076	Reactive groups: 0

Topological Properties
Globularity: 0.0655051	Sterimol/B1: 2.05717	Sterimol/B2: 3.07747	Sterimol/B3: 4.28947
Sterimol/B4: 7.03672	Sterimol/L: 17.9308

Surface and Volume Properties
Accessible surface: 603.424	Positive charged surface: 421.504	Negative charged surface: 181.92	Volume: 325.75
Hydrophobic surface: 538.926	Hydrophilic surface: 64.498

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.