MMsINC Database Search


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MMsINC code: MMs00839898

Type: Tautomer
Formula: C₂₀H₂₅FN₂

SMILES:

Fc1ccc(cc1)CN1CCC(N(Cc2ccccc2)C)CC1

InChI:

InChI=1/C20H25FN2/c1-22(15-17-5-3-2-4-6-17)20-11-13-23(14-12-20)16-18-7-9-19(21)10-8-18/h2-10,20H,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3583 kcal/mol

Physical Properties
Molecular Weight: 312.432 g/mol	logS: -3.76948	SlogP: 4.4549	Reactive groups: 0

Topological Properties
Globularity: 0.0752069	Sterimol/B1: 2.29205	Sterimol/B2: 4.23093	Sterimol/B3: 4.77625
Sterimol/B4: 4.95507	Sterimol/L: 17.59

Surface and Volume Properties
Accessible surface: 580.791	Positive charged surface: 387.86	Negative charged surface: 192.93	Volume: 325.25
Hydrophobic surface: 568.139	Hydrophilic surface: 12.652

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00839897
CHEMDIV-ZINC00207786