MMsINC Database Search


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MMsINC code: MMs01533307

Type: Ionized
Formula: C₁₅H₂₅N₃O+2

SMILES:

O=C(N1CC[NH+](CC1)CC)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C15H23N3O/c1-2-17-8-10-18(11-9-17)15(19)14(16)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12,16H2,1H3/p+2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8507 kcal/mol

Physical Properties
Molecular Weight: 263.385 g/mol	logS: -1.50301	SlogP: -1.41343	Reactive groups: 0

Topological Properties
Globularity: 0.0567131	Sterimol/B1: 2.82655	Sterimol/B2: 3.10415	Sterimol/B3: 3.68989
Sterimol/B4: 6.6151	Sterimol/L: 16.141

Surface and Volume Properties
Accessible surface: 529.651	Positive charged surface: 401.798	Negative charged surface: 127.854	Volume: 285.875
Hydrophobic surface: 401.648	Hydrophilic surface: 128.003

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs01533306
ENAMINE-ZINC04204335