MMsINC Database Search


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MMsINC code: MMs00418540

Type: Neutral
Formula: C₂₁H₂₆N₄

SMILES:

n12nc(cc1N=C(C=C2N1CCCCC1CC)C)-c1cc(ccc1)C

InChI:

InChI=1/C21H26N4/c1-4-18-10-5-6-11-24(18)21-13-16(3)22-20-14-19(23-25(20)21)17-9-7-8-15(2)12-17/h7-9,12-14,18H,4-6,10-11H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.437 kcal/mol

Physical Properties
Molecular Weight: 334.467 g/mol	logS: -5.31548	SlogP: 5.02742	Reactive groups: 0

Topological Properties
Globularity: 0.133211	Sterimol/B1: 2.3691	Sterimol/B2: 2.95145	Sterimol/B3: 6.72578
Sterimol/B4: 8.61277	Sterimol/L: 14.647

Surface and Volume Properties
Accessible surface: 617.682	Positive charged surface: 411.625	Negative charged surface: 206.056	Volume: 350.625
Hydrophobic surface: 558.965	Hydrophilic surface: 58.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.