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MMsINC code: MMs01271346

Type: Neutral
Formula: C₂₀H₂₄N₄

SMILES:

[nH]1c2c(cccc2)c(C(N2CCN(CC2)C)c2ccncc2)c1C

InChI:

InChI=1/C20H24N4/c1-15-19(17-5-3-4-6-18(17)22-15)20(16-7-9-21-10-8-16)24-13-11-23(2)12-14-24/h3-10,20,22H,11-14H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2183 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -2.41611	SlogP: 3.30362	Reactive groups: 0

Topological Properties
Globularity: 0.39703	Sterimol/B1: 2.29235	Sterimol/B2: 5.8735	Sterimol/B3: 6.37663
Sterimol/B4: 8.0145	Sterimol/L: 12.7738

Surface and Volume Properties
Accessible surface: 558.61	Positive charged surface: 438.441	Negative charged surface: 118.968	Volume: 332.25
Hydrophobic surface: 512.412	Hydrophilic surface: 46.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01271348
ENAMINE-ZINC02644795