MMsINC Database Search


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MMsINC code: MMs03965459

Type: Neutral
Formula: C₂₀H₂₅FN₂O₂

SMILES:

Fc1ccccc1NC1CCN(CC1)Cc1cc(OC)ccc1OC

InChI:

InChI=1/C20H25FN2O2/c1-24-17-7-8-20(25-2)15(13-17)14-23-11-9-16(10-12-23)22-19-6-4-3-5-18(19)21/h3-8,13,16,22H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6099 kcal/mol

Physical Properties
Molecular Weight: 344.43 g/mol	logS: -3.79525	SlogP: 4.1858	Reactive groups: 0

Topological Properties
Globularity: 0.0938553	Sterimol/B1: 2.53479	Sterimol/B2: 3.45413	Sterimol/B3: 4.42582
Sterimol/B4: 9.09468	Sterimol/L: 16.6911

Surface and Volume Properties
Accessible surface: 626.446	Positive charged surface: 466.061	Negative charged surface: 160.385	Volume: 342.5
Hydrophobic surface: 596.81	Hydrophilic surface: 29.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03965460
VITASM-ZINC04783980