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MMsINC code: MMs00484256

Type: Neutral
Formula: C₁₄H₂₁N₃O₃

SMILES:

O(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N

InChI:

InChI=1/C14H21N3O3/c15-9-5-4-8-12(13(16)18)17-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H2,16,18)(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6321 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -2.18306	SlogP: 1.1621	Reactive groups: 0

Topological Properties
Globularity: 0.0503749	Sterimol/B1: 2.54992	Sterimol/B2: 3.92336	Sterimol/B3: 4.14223
Sterimol/B4: 7.72576	Sterimol/L: 16.0242

Surface and Volume Properties
Accessible surface: 574.045	Positive charged surface: 390.978	Negative charged surface: 183.066	Volume: 276.5
Hydrophobic surface: 355.036	Hydrophilic surface: 219.009

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00484257
BACHEM-ZINC02561188