MMsINC Database Search


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MMsINC code: MMs02797954

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1ccc(nc1)Nc1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.788 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.02433	SlogP: 2.91444	Reactive groups: 0

Topological Properties
Globularity: 0.035615	Sterimol/B1: 2.23347	Sterimol/B2: 3.35275	Sterimol/B3: 3.35358
Sterimol/B4: 8.34592	Sterimol/L: 16.222

Surface and Volume Properties
Accessible surface: 569.975	Positive charged surface: 400.148	Negative charged surface: 169.827	Volume: 305.5
Hydrophobic surface: 502.733	Hydrophilic surface: 67.242

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.