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MMsINC code: MMs00412837

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)CN)C(=O)N

InChI:

InChI=1/C18H21N3O3/c19-11-17(22)21-16(18(20)23)10-13-6-8-15(9-7-13)24-12-14-4-2-1-3-5-14/h1-9,16H,10-12,19H2,(H2,20,23)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7863 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.38068	SlogP: 1.00327	Reactive groups: 0

Topological Properties
Globularity: 0.0525566	Sterimol/B1: 2.9391	Sterimol/B2: 3.98438	Sterimol/B3: 4.64323
Sterimol/B4: 5.96162	Sterimol/L: 17.8105

Surface and Volume Properties
Accessible surface: 615.512	Positive charged surface: 383.622	Negative charged surface: 231.89	Volume: 320.125
Hydrophobic surface: 411.291	Hydrophilic surface: 204.221

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00412838
ASINEX-ZINC04954587