MMsINC Database Search


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MMsINC code: MMs01066901

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O=C(N1CCCCC1C)c1[nH]nc(c1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C18H23N3O/c1-12-7-8-15(10-13(12)2)16-11-17(20-19-16)18(22)21-9-5-4-6-14(21)3/h7-8,10-11,14H,4-6,9H2,1-3H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5468 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -4.43836	SlogP: 3.70814	Reactive groups: 0

Topological Properties
Globularity: 0.0402593	Sterimol/B1: 2.85231	Sterimol/B2: 3.2714	Sterimol/B3: 3.86917
Sterimol/B4: 4.98841	Sterimol/L: 16.9983

Surface and Volume Properties
Accessible surface: 561.7	Positive charged surface: 370.933	Negative charged surface: 190.767	Volume: 304.125
Hydrophobic surface: 472.93	Hydrophilic surface: 88.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.