MMsINC Database Search


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MMsINC code: MMs01457189

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

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

InChI:

InChI=1/C15H19N3O3/c1-4-16-12(19)9-18-13(20)15(3,17-14(18)21)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3,(H,16,19)(H,17,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2648 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -3.1033	SlogP: 1.20962	Reactive groups: 0

Topological Properties
Globularity: 0.0926672	Sterimol/B1: 3.54633	Sterimol/B2: 3.79284	Sterimol/B3: 3.88161
Sterimol/B4: 6.9893	Sterimol/L: 15.0626

Surface and Volume Properties
Accessible surface: 538.159	Positive charged surface: 349.487	Negative charged surface: 188.672	Volume: 277.25
Hydrophobic surface: 367.634	Hydrophilic surface: 170.525

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.