MMsINC Database Search


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MMsINC code: MMs00422739

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(NCCCNC(=O)c1ccc(nc1)C)c1ccccc1C

InChI:

InChI=1/C18H21N3O2/c1-13-6-3-4-7-16(13)18(23)20-11-5-10-19-17(22)15-9-8-14(2)21-12-15/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3222 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.20242	SlogP: 2.24834	Reactive groups: 0

Topological Properties
Globularity: 0.00640857	Sterimol/B1: 2.21798	Sterimol/B2: 2.61019	Sterimol/B3: 2.6291
Sterimol/B4: 6.75078	Sterimol/L: 20.4238

Surface and Volume Properties
Accessible surface: 606.906	Positive charged surface: 400.593	Negative charged surface: 206.313	Volume: 313.5
Hydrophobic surface: 519.361	Hydrophilic surface: 87.545

Pharmacophoric Properties
Hydrogen bond donors: 2	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.