MMsINC Database Search


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MMsINC code: MMs00796081

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1cc(ccc1C)C

InChI:

InChI=1/C18H21N3O/c1-14-6-7-15(2)16(13-14)18(22)21-11-9-20(10-12-21)17-5-3-4-8-19-17/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.307 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.29657	SlogP: 2.66084	Reactive groups: 0

Topological Properties
Globularity: 0.106432	Sterimol/B1: 2.21717	Sterimol/B2: 3.90053	Sterimol/B3: 4.15978
Sterimol/B4: 7.55591	Sterimol/L: 15.4488

Surface and Volume Properties
Accessible surface: 551.266	Positive charged surface: 384.608	Negative charged surface: 166.658	Volume: 300.75
Hydrophobic surface: 504.621	Hydrophilic surface: 46.645

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.