MMsINC Database Search


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MMsINC code: MMs00240060

Type: Neutral
Formula: C₂₁H₂₄N₄

SMILES:

n12nc(cc1N=C1C(CCCC1)=C2N1CCCC1)-c1cc(ccc1)C

InChI:

InChI=1/C21H24N4/c1-15-7-6-8-16(13-15)19-14-20-22-18-10-3-2-9-17(18)21(25(20)23-19)24-11-4-5-12-24/h6-8,13-14H,2-5,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.12 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -5.21663	SlogP: 4.78302	Reactive groups: 0

Topological Properties
Globularity: 0.0399	Sterimol/B1: 3.30209	Sterimol/B2: 3.71485	Sterimol/B3: 4.56274
Sterimol/B4: 6.62054	Sterimol/L: 16.1939

Surface and Volume Properties
Accessible surface: 606.479	Positive charged surface: 420.215	Negative charged surface: 186.265	Volume: 343
Hydrophobic surface: 562.653	Hydrophilic surface: 43.826

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: 0

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Ions/Tautomers related molecules: no related molecules available.