MMsINC Database Search


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MMsINC code: MMs00378266

Type: Tautomer
Formula: C₂₁H₂₇FN₆+2

SMILES:

Fc1ccc(cc1)Cn1nnnc1C([NH+]1CC[NH+](CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H25FN6/c1-16-3-7-18(8-4-16)20(27-13-11-26(2)12-14-27)21-23-24-25-28(21)15-17-5-9-19(22)10-6-17/h3-10,20H,11-15H2,1-2H3/p+2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.887 kcal/mol

Physical Properties
Molecular Weight: 382.487 g/mol	logS: -3.23539	SlogP: 0.03342	Reactive groups: 0

Topological Properties
Globularity: 0.284327	Sterimol/B1: 2.37782	Sterimol/B2: 4.04314	Sterimol/B3: 6.40864
Sterimol/B4: 10.6297	Sterimol/L: 14.2382

Surface and Volume Properties
Accessible surface: 631.898	Positive charged surface: 417.968	Negative charged surface: 181.069	Volume: 382.125
Hydrophobic surface: 535.365	Hydrophilic surface: 96.533

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00378265
ASINEX-ZINC04847928