MMsINC Database Search


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MMsINC code: MMs00361932

Type: Neutral
Formula: C₁₅H₂₁N₃O₃

SMILES:

O1CCN(CC1)CCNC(=O)C(=O)NCc1ccccc1

InChI:

InChI=1/C15H21N3O3/c19-14(16-6-7-18-8-10-21-11-9-18)15(20)17-12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5323 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -1.89295	SlogP: 0.0176	Reactive groups: 0

Topological Properties
Globularity: 0.0350283	Sterimol/B1: 3.20487	Sterimol/B2: 3.27111	Sterimol/B3: 4.04627
Sterimol/B4: 4.80201	Sterimol/L: 19.1366

Surface and Volume Properties
Accessible surface: 576.347	Positive charged surface: 417.673	Negative charged surface: 158.674	Volume: 288.125
Hydrophobic surface: 454.081	Hydrophilic surface: 122.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00361933
ASINEX-ZINC04702978