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MMsINC code: MMs00484177

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

Oc1ccc(cc1)CC(NC(=O)C(N)Cc1ccccc1)C(=O)N

InChI:

InChI=1/C18H21N3O3/c19-15(10-12-4-2-1-3-5-12)18(24)21-16(17(20)23)11-13-6-8-14(22)9-7-13/h1-9,15-16,22H,10-11,19H2,(H2,20,23)(H,21,24)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7119 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.02982	SlogP: 0.47474	Reactive groups: 0

Topological Properties
Globularity: 0.108178	Sterimol/B1: 3.26875	Sterimol/B2: 4.6931	Sterimol/B3: 4.72912
Sterimol/B4: 7.46852	Sterimol/L: 15.3449

Surface and Volume Properties
Accessible surface: 595.276	Positive charged surface: 359.603	Negative charged surface: 235.673	Volume: 318.5
Hydrophobic surface: 380.143	Hydrophilic surface: 215.133

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00484178
BACHEM-ZINC02561094