MMsINC Database Search


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MMsINC code: MMs01457186

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)NCCCC)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C17H23N3O3/c1-4-5-10-18-14(21)11-20-15(22)17(3,19-16(20)23)13-8-6-12(2)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,18,21)(H,19,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7932 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -3.82029	SlogP: 1.98982	Reactive groups: 0

Topological Properties
Globularity: 0.0430506	Sterimol/B1: 3.44538	Sterimol/B2: 3.85376	Sterimol/B3: 4.25565
Sterimol/B4: 4.85381	Sterimol/L: 20.0081

Surface and Volume Properties
Accessible surface: 601.027	Positive charged surface: 396.651	Negative charged surface: 204.377	Volume: 315.125
Hydrophobic surface: 429.569	Hydrophilic surface: 171.458

Pharmacophoric Properties
Hydrogen bond donors: 2	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.