MMsINC Database Search


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MMsINC code: MMs00391198

Type: Neutral
Formula: C₂₁H₂₇FN₆+2

SMILES:

Fc1ccccc1C([NH+]1CC[NH+](CC1)CC)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C21H25FN6/c1-2-26-12-14-27(15-13-26)20(18-10-6-7-11-19(18)22)21-23-24-25-28(21)16-17-8-4-3-5-9-17/h3-11,20H,2,12-16H2,1H3/p+2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.053 kcal/mol

Physical Properties
Molecular Weight: 382.487 g/mol	logS: -3.08868	SlogP: 0.1151	Reactive groups: 0

Topological Properties
Globularity: 0.236975	Sterimol/B1: 3.82098	Sterimol/B2: 5.51664	Sterimol/B3: 6.52014
Sterimol/B4: 8.00788	Sterimol/L: 14.5223

Surface and Volume Properties
Accessible surface: 626.217	Positive charged surface: 401.486	Negative charged surface: 192.213	Volume: 381.625
Hydrophobic surface: 531.344	Hydrophilic surface: 94.873

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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Ions/Tautomers related molecules

MMs00391199
ASINEX-ZINC04873407