MMsINC Database Search


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MMsINC code: MMs02222337

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O=C1N(N(C)C(=O)c2c1cccc2)CCC(=O)NC(C)C

InChI:

InChI=1/C15H19N3O3/c1-10(2)16-13(19)8-9-18-15(21)12-7-5-4-6-11(12)14(20)17(18)3/h4-7,10H,8-9H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8207 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.43483	SlogP: 1.0441	Reactive groups: 0

Topological Properties
Globularity: 0.0504682	Sterimol/B1: 2.25424	Sterimol/B2: 4.60925	Sterimol/B3: 4.72336
Sterimol/B4: 4.73215	Sterimol/L: 16.7742

Surface and Volume Properties
Accessible surface: 537.811	Positive charged surface: 354.04	Negative charged surface: 183.771	Volume: 276.375
Hydrophobic surface: 389.042	Hydrophilic surface: 148.769

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.