MMsINC Database Search


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MMsINC code: MMs00078405

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1N(C(=O)CC1N1CCC(CC1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H23N3O3/c1-12-7-9-20(10-8-12)16-11-17(23)21(18(16)24)15-5-3-14(4-6-15)19-13(2)22/h3-6,12,16H,7-11H2,1-2H3,(H,19,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0745 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.27576	SlogP: 2.0088	Reactive groups: 0

Topological Properties
Globularity: 0.0818802	Sterimol/B1: 2.19778	Sterimol/B2: 3.62486	Sterimol/B3: 3.94804
Sterimol/B4: 7.47169	Sterimol/L: 17.9581

Surface and Volume Properties
Accessible surface: 580.058	Positive charged surface: 383.853	Negative charged surface: 196.205	Volume: 318.125
Hydrophobic surface: 444.755	Hydrophilic surface: 135.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00078406
ASINEX-ZINC00121690