MMsINC Database Search


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MMsINC code: MMs00329344

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

n1ccc(cc1)CNc1cc2ncn(c2cc1)-c1ccccc1C

InChI:

InChI=1/C20H18N4/c1-15-4-2-3-5-19(15)24-14-23-18-12-17(6-7-20(18)24)22-13-16-8-10-21-11-9-16/h2-12,14,22H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9712 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -3.98914	SlogP: 4.60742	Reactive groups: 0

Topological Properties
Globularity: 0.066934	Sterimol/B1: 2.16655	Sterimol/B2: 2.43353	Sterimol/B3: 4.92797
Sterimol/B4: 5.93642	Sterimol/L: 17.9055

Surface and Volume Properties
Accessible surface: 581.522	Positive charged surface: 378.372	Negative charged surface: 203.149	Volume: 317.125
Hydrophobic surface: 518.437	Hydrophilic surface: 63.085

Pharmacophoric Properties
Hydrogen bond donors: 1	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.