MMsINC Database Search


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MMsINC code: MMs01680402

Type: Neutral
Formula: C₁₄H₂₁N₂O₃-

SMILES:

O=C([O-])C1N(C2CC1CC2)C(=O)NC1CCCCC1

InChI:

InChI=1/C14H22N2O3/c17-13(18)12-9-6-7-11(8-9)16(12)14(19)15-10-4-2-1-3-5-10/h9-12H,1-8H2,(H,15,19)(H,17,18)/p-1/t9-,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.428 kcal/mol

Physical Properties
Molecular Weight: 265.333 g/mol	logS: -2.20509	SlogP: 0.6315	Reactive groups: 0

Topological Properties
Globularity: 0.111983	Sterimol/B1: 3.6215	Sterimol/B2: 3.63684	Sterimol/B3: 4.01993
Sterimol/B4: 4.24597	Sterimol/L: 14.1283

Surface and Volume Properties
Accessible surface: 476.538	Positive charged surface: 347.888	Negative charged surface: 128.651	Volume: 257.5
Hydrophobic surface: 383.818	Hydrophilic surface: 92.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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

MMs01680403
ENAMINE-ZINC06589347