MMsINC Database Search


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MMsINC code: MMs00545342

Type: Neutral
Formula: C₁₅H₂₁N₃O₅

SMILES:

O(C)c1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CC(O)CCC1

InChI:

InChI=1/C15H21N3O5/c1-16(2)12-8-14(23-3)11(7-13(12)18(21)22)15(20)17-6-4-5-10(19)9-17/h7-8,10,19H,4-6,9H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.793 kcal/mol

Physical Properties
Molecular Weight: 323.349 g/mol	logS: -2.54288	SlogP: 1.2663	Reactive groups: 0

Topological Properties
Globularity: 0.131238	Sterimol/B1: 2.17219	Sterimol/B2: 4.61753	Sterimol/B3: 5.32745
Sterimol/B4: 6.64629	Sterimol/L: 14.3996

Surface and Volume Properties
Accessible surface: 548.646	Positive charged surface: 407.555	Negative charged surface: 141.091	Volume: 292.625
Hydrophobic surface: 394.923	Hydrophilic surface: 153.723

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: no related molecules available.