MMsINC Database Search


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MMsINC code: MMs01066927

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

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

InChI:

InChI=1/C16H21N3O/c1-5-19(6-2)16(20)15-10-14(17-18-15)13-8-7-11(3)12(4)9-13/h7-10H,5-6H2,1-4H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.893 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -4.01142	SlogP: 3.17554	Reactive groups: 0

Topological Properties
Globularity: 0.0237466	Sterimol/B1: 2.3742	Sterimol/B2: 2.74501	Sterimol/B3: 3.68172
Sterimol/B4: 6.18817	Sterimol/L: 16.6027

Surface and Volume Properties
Accessible surface: 529.412	Positive charged surface: 331.892	Negative charged surface: 197.52	Volume: 281.625
Hydrophobic surface: 420.784	Hydrophilic surface: 108.628

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.