MMsINC Database Search


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MMsINC code: MMs01635354

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC1CCCCCCC1)CC

InChI:

InChI=1/C19H25N3O2/c1-2-22-19(24)16-13-9-8-12-15(16)17(21-22)18(23)20-14-10-6-4-3-5-7-11-14/h8-9,12-14H,2-7,10-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.491 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -5.08682	SlogP: 3.0955	Reactive groups: 0

Topological Properties
Globularity: 0.073963	Sterimol/B1: 2.52549	Sterimol/B2: 3.10282	Sterimol/B3: 4.63663
Sterimol/B4: 9.55711	Sterimol/L: 14.7969

Surface and Volume Properties
Accessible surface: 582.771	Positive charged surface: 396.938	Negative charged surface: 185.833	Volume: 325
Hydrophobic surface: 491.176	Hydrophilic surface: 91.595

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.