MMsINC Database Search


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MMsINC code: MMs03031061

Type: Neutral
Formula: C₁₇H₂₂FN₃

SMILES:

Fc1ccc(cc1)C(N(CCN(C)C)c1ncccc1)C

InChI:

InChI=1/C17H22FN3/c1-14(15-7-9-16(18)10-8-15)21(13-12-20(2)3)17-6-4-5-11-19-17/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9477 kcal/mol

Physical Properties
Molecular Weight: 287.382 g/mol	logS: -2.65339	SlogP: 3.4454	Reactive groups: 0

Topological Properties
Globularity: 0.244655	Sterimol/B1: 2.1821	Sterimol/B2: 3.71028	Sterimol/B3: 6.52917
Sterimol/B4: 7.9664	Sterimol/L: 12.8171

Surface and Volume Properties
Accessible surface: 535.228	Positive charged surface: 374.822	Negative charged surface: 160.405	Volume: 296.25
Hydrophobic surface: 509.69	Hydrophilic surface: 25.538

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03031062
PUBCHEM-ZINC03640512