MMsINC Database Search


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MMsINC code: MMs00782393

Type: Neutral
Formula: C₂₃H₃₀FN₃

SMILES:

Fc1ccc(cc1)CN1CCC(N2CCN(CC2)Cc2ccccc2)CC1

InChI:

InChI=1/C23H30FN3/c24-22-8-6-21(7-9-22)19-25-12-10-23(11-13-25)27-16-14-26(15-17-27)18-20-4-2-1-3-5-20/h1-9,23H,10-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4152 kcal/mol

Physical Properties
Molecular Weight: 367.512 g/mol	logS: -3.81621	SlogP: 4.1407	Reactive groups: 0

Topological Properties
Globularity: 0.0498429	Sterimol/B1: 3.10075	Sterimol/B2: 3.34043	Sterimol/B3: 4.41974
Sterimol/B4: 5.5755	Sterimol/L: 20.249

Surface and Volume Properties
Accessible surface: 663.086	Positive charged surface: 471.136	Negative charged surface: 191.95	Volume: 377.25
Hydrophobic surface: 648.324	Hydrophilic surface: 14.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00782394
CHEMBRIDGE-ZINC04744416