MMsINC Database Search


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MMsINC code: MMs00831987

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C1CC(Cc2n[nH]c(c12)-c1ccc(N(C)C)cc1)(C)C

InChI:

InChI=1/C17H21N3O/c1-17(2)9-13-15(14(21)10-17)16(19-18-13)11-5-7-12(8-6-11)20(3)4/h5-8H,9-10H2,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9992 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -3.89934	SlogP: 3.29777	Reactive groups: 0

Topological Properties
Globularity: 0.061348	Sterimol/B1: 2.14712	Sterimol/B2: 3.98817	Sterimol/B3: 4.49566
Sterimol/B4: 4.83044	Sterimol/L: 15.8318

Surface and Volume Properties
Accessible surface: 521.648	Positive charged surface: 377.435	Negative charged surface: 144.214	Volume: 287.5
Hydrophobic surface: 403.897	Hydrophilic surface: 117.751

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.