MMsINC Database Search


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MMsINC code: MMs01453379

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

Oc1ccccc1N1CCN(CC1)C(C(=O)N1CCCC1)C

InChI:

InChI=1/C17H25N3O2/c1-14(17(22)20-8-4-5-9-20)18-10-12-19(13-11-18)15-6-2-3-7-16(15)21/h2-3,6-7,14,21H,4-5,8-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.21 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -1.94324	SlogP: 1.5251	Reactive groups: 0

Topological Properties
Globularity: 0.0818339	Sterimol/B1: 2.17707	Sterimol/B2: 3.5744	Sterimol/B3: 4.59782
Sterimol/B4: 6.1009	Sterimol/L: 17.3682

Surface and Volume Properties
Accessible surface: 562.86	Positive charged surface: 419.114	Negative charged surface: 143.746	Volume: 307.625
Hydrophobic surface: 469.17	Hydrophilic surface: 93.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01453380
ENAMINE-ZINC03454908