MMsINC Database Search


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MMsINC code: MMs00380246

Type: Neutral
Formula: C₂₀H₂₉FN₆

SMILES:

Fc1ccc(cc1)C(N1CCN(CC1)CC)c1nnnn1C1CCCCC1

InChI:

InChI=1/C20H29FN6/c1-2-25-12-14-26(15-13-25)19(16-8-10-17(21)11-9-16)20-22-23-24-27(20)18-6-4-3-5-7-18/h8-11,18-19H,2-7,12-15H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1166 kcal/mol

Physical Properties
Molecular Weight: 372.492 g/mol	logS: -2.8407	SlogP: 3.2353	Reactive groups: 0

Topological Properties
Globularity: 0.118694	Sterimol/B1: 2.61533	Sterimol/B2: 2.86085	Sterimol/B3: 5.66375
Sterimol/B4: 10.5116	Sterimol/L: 15.4128

Surface and Volume Properties
Accessible surface: 624.617	Positive charged surface: 422.181	Negative charged surface: 169.642	Volume: 369.875
Hydrophobic surface: 573.588	Hydrophilic surface: 51.029

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00380247
ASINEX-ZINC04849724