MMsINC Database Search


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MMsINC code: MMs02872289

Type: Neutral
Formula: C₁₅H₂₁N₃O₃

SMILES:

O=C(NCC(=O)NCC(=O)NCCCC)c1ccccc1

InChI:

InChI=1/C15H21N3O3/c1-2-3-9-16-13(19)10-17-14(20)11-18-15(21)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,16,19)(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0703 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -2.92035	SlogP: 0.4489	Reactive groups: 0

Topological Properties
Globularity: 0.00666941	Sterimol/B1: 2.37552	Sterimol/B2: 2.37592	Sterimol/B3: 3.70457
Sterimol/B4: 4.66454	Sterimol/L: 21.9008

Surface and Volume Properties
Accessible surface: 595.381	Positive charged surface: 400.681	Negative charged surface: 194.699	Volume: 290
Hydrophobic surface: 422.628	Hydrophilic surface: 172.753

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

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.