MMsINC Database Search


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MMsINC code: MMs03241325

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

n1nn(c2c1cccc2)CN(Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H20N4/c1-17-11-13-19(14-12-17)24(15-18-7-3-2-4-8-18)16-25-21-10-6-5-9-20(21)22-23-25/h2-14H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.123 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -4.71974	SlogP: 4.93682	Reactive groups: 0

Topological Properties
Globularity: 0.10374	Sterimol/B1: 2.47239	Sterimol/B2: 3.13606	Sterimol/B3: 3.90779
Sterimol/B4: 10.2702	Sterimol/L: 15.1055

Surface and Volume Properties
Accessible surface: 585.806	Positive charged surface: 310.295	Negative charged surface: 275.511	Volume: 336.25
Hydrophobic surface: 516.702	Hydrophilic surface: 69.104

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.