MMsINC Database Search


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MMsINC code: MMs03545323

Type: Neutral
Formula: C₂₀H₂₅FN₂

SMILES:

Fc1ccc(cc1)C(CCCN1CCNCC1)c1ccccc1

InChI:

InChI=1/C20H25FN2/c21-19-10-8-18(9-11-19)20(17-5-2-1-3-6-17)7-4-14-23-15-12-22-13-16-23/h1-3,5-6,8-11,20,22H,4,7,12-16H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5311 kcal/mol

Physical Properties
Molecular Weight: 312.432 g/mol	logS: -3.88801	SlogP: 3.643	Reactive groups: 0

Topological Properties
Globularity: 0.10254	Sterimol/B1: 2.52023	Sterimol/B2: 3.49005	Sterimol/B3: 4.35729
Sterimol/B4: 8.1025	Sterimol/L: 16.2731

Surface and Volume Properties
Accessible surface: 588.542	Positive charged surface: 413.839	Negative charged surface: 174.702	Volume: 325.25
Hydrophobic surface: 554.55	Hydrophilic surface: 33.992

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

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Ions/Tautomers related molecules

MMs03545324
PUBCHEM-ZINC06116378