MMsINC Database Search


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MMsINC code: MMs00357389

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C1N(C(=O)CC1NCCc1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H19N3O2/c1-13-5-7-15(8-6-13)21-17(22)12-16(18(21)23)20-11-9-14-4-2-3-10-19-14/h2-8,10,16,20H,9,11-12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0245 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -2.86406	SlogP: 1.85419	Reactive groups: 0

Topological Properties
Globularity: 0.0492117	Sterimol/B1: 3.07175	Sterimol/B2: 3.27484	Sterimol/B3: 4.08044
Sterimol/B4: 6.82651	Sterimol/L: 18.2695

Surface and Volume Properties
Accessible surface: 586.604	Positive charged surface: 369.847	Negative charged surface: 216.757	Volume: 306.375
Hydrophobic surface: 493.446	Hydrophilic surface: 93.158

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.