MMsINC Database Search


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MMsINC code: MMs00873682

Type: Neutral
Formula: C₂₄H₁₉N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)-c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C24H19N5/c1-3-7-18(8-4-1)16-29-24-22(15-27-29)23(25-17-26-24)28-21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-15,17H,16H2,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.669 kcal/mol

Physical Properties
Molecular Weight: 377.451 g/mol	logS: -7.35483	SlogP: 5.5516	Reactive groups: 0

Topological Properties
Globularity: 0.0327284	Sterimol/B1: 2.45574	Sterimol/B2: 2.97465	Sterimol/B3: 5.30859
Sterimol/B4: 6.64786	Sterimol/L: 20.3299

Surface and Volume Properties
Accessible surface: 664.152	Positive charged surface: 393.319	Negative charged surface: 253.904	Volume: 370.5
Hydrophobic surface: 580.102	Hydrophilic surface: 84.05

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.