MMsINC Database Search


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MMsINC code: MMs01680400

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9888 kcal/mol

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

Topological Properties
Globularity: 0.101899	Sterimol/B1: 3.40574	Sterimol/B2: 3.6834	Sterimol/B3: 4.10983
Sterimol/B4: 4.12436	Sterimol/L: 14.0854

Surface and Volume Properties
Accessible surface: 479.685	Positive charged surface: 353.256	Negative charged surface: 126.429	Volume: 254.75
Hydrophobic surface: 387.825	Hydrophilic surface: 91.86

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

MMs01680401
ENAMINE-ZINC06589346