MMsINC Database Search


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MMsINC code: MMs00239709

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1cccnc1Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.16 kcal/mol

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

Topological Properties
Globularity: 0.0775241	Sterimol/B1: 2.64664	Sterimol/B2: 3.5259	Sterimol/B3: 4.34656
Sterimol/B4: 8.09536	Sterimol/L: 13.9161

Surface and Volume Properties
Accessible surface: 549.133	Positive charged surface: 393.761	Negative charged surface: 155.372	Volume: 306.625
Hydrophobic surface: 500.386	Hydrophilic surface: 48.747

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.