MMsINC Database Search


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MMsINC code: MMs03240868

Type: Neutral
Formula: C₂₃H₂₂N₄

SMILES:

n1nn(c2c1cccc2)C1c2c(N(CC1Cc1ccccc1)C)cccc2

InChI:

InChI=1/C23H22N4/c1-26-16-18(15-17-9-3-2-4-10-17)23(19-11-5-7-13-21(19)26)27-22-14-8-6-12-20(22)24-25-27/h2-14,18,23H,15-16H2,1H3/t18-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.568 kcal/mol

Physical Properties
Molecular Weight: 354.457 g/mol	logS: -4.80052	SlogP: 4.42487	Reactive groups: 0

Topological Properties
Globularity: 0.135517	Sterimol/B1: 3.61118	Sterimol/B2: 3.74563	Sterimol/B3: 4.34352
Sterimol/B4: 8.47122	Sterimol/L: 14.4301

Surface and Volume Properties
Accessible surface: 603.739	Positive charged surface: 350.316	Negative charged surface: 253.423	Volume: 358.125
Hydrophobic surface: 551.907	Hydrophilic surface: 51.832

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