MMsINC Database Search


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MMsINC code: MMs03077766

Type: Neutral
Formula: C₁₄H₂₄N₃O₅+

SMILES:

O1C(C[N+](CCO)(C)C)C(O)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C14H23N3O5/c1-9-7-16(14(21)15-13(9)20)12-6-10(19)11(22-12)8-17(2,3)4-5-18/h7,10-12,18-19H,4-6,8H2,1-3H3/p+1/t10-,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5644 kcal/mol

Physical Properties
Molecular Weight: 314.362 g/mol	logS: -0.06042	SlogP: -1.0134	Reactive groups: 0

Topological Properties
Globularity: 0.11914	Sterimol/B1: 2.4041	Sterimol/B2: 2.52521	Sterimol/B3: 5.20343
Sterimol/B4: 7.33162	Sterimol/L: 15.2435

Surface and Volume Properties
Accessible surface: 534.989	Positive charged surface: 419.281	Negative charged surface: 115.708	Volume: 291.625
Hydrophobic surface: 314.297	Hydrophilic surface: 220.692

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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: no related molecules available.