MMsINC Database Search


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MMsINC code: MMs03792409

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O1CCN(CC1)C=1NC(=O)N(C)C(=O)C=1Cc1ccc(cc1)C

InChI:

InChI=1/C17H21N3O3/c1-12-3-5-13(6-4-12)11-14-15(20-7-9-23-10-8-20)18-17(22)19(2)16(14)21/h3-6H,7-11H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1966 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -3.16407	SlogP: 1.26289	Reactive groups: 0

Topological Properties
Globularity: 0.19407	Sterimol/B1: 2.6635	Sterimol/B2: 3.92038	Sterimol/B3: 4.92491
Sterimol/B4: 7.74548	Sterimol/L: 12.9556

Surface and Volume Properties
Accessible surface: 536.278	Positive charged surface: 395.401	Negative charged surface: 140.877	Volume: 302.375
Hydrophobic surface: 427.942	Hydrophilic surface: 108.336

Pharmacophoric Properties
Hydrogen bond donors: 1	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.