MMsINC Database Search


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MMsINC code: MMs01921597

Type: Neutral
Formula: C₁₉H₂₅N₃O

SMILES:

O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)CN1CCCCC1

InChI:

InChI=1/C19H25N3O/c1-14-5-6-17-15(11-14)16-12-22(10-7-18(16)20-17)19(23)13-21-8-3-2-4-9-21/h5-6,11,20H,2-4,7-10,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3088 kcal/mol

Physical Properties
Molecular Weight: 311.429 g/mol	logS: -3.17767	SlogP: 3.11329	Reactive groups: 0

Topological Properties
Globularity: 0.0556558	Sterimol/B1: 2.27713	Sterimol/B2: 3.33789	Sterimol/B3: 3.74308
Sterimol/B4: 7.60571	Sterimol/L: 17.3967

Surface and Volume Properties
Accessible surface: 585.44	Positive charged surface: 438.266	Negative charged surface: 141.545	Volume: 317.625
Hydrophobic surface: 524.925	Hydrophilic surface: 60.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01921598
IBS-ZINC05086229