MMsINC Database Search


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MMsINC code: MMs03028779

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

OC(=O)CCC(N)C(=O)NC(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C16H21N3O3/c1-10(19-16(22)13(17)6-7-15(20)21)8-11-9-18-14-5-3-2-4-12(11)14/h2-5,9-10,13,18H,6-8,17H2,1H3,(H,19,22)(H,20,21)/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1539 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -1.98048	SlogP: 1.40717	Reactive groups: 0

Topological Properties
Globularity: 0.102577	Sterimol/B1: 2.21553	Sterimol/B2: 3.93768	Sterimol/B3: 4.05226
Sterimol/B4: 7.69872	Sterimol/L: 16.9798

Surface and Volume Properties
Accessible surface: 565.198	Positive charged surface: 353.995	Negative charged surface: 207.488	Volume: 297.25
Hydrophobic surface: 323.335	Hydrophilic surface: 241.863

Pharmacophoric Properties
Hydrogen bond donors: 5	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: no related molecules available.