MMsINC Database Search


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MMsINC code: MMs00351375

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C(N1CCN(CC1)CC1CCC=CC1)c1ccncc1

InChI:

InChI=1/C17H23N3O/c21-17(16-6-8-18-9-7-16)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-2,6-9,15H,3-5,10-14H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3294 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -1.22366	SlogP: 2.1957	Reactive groups: 0

Topological Properties
Globularity: 0.0856011	Sterimol/B1: 3.10269	Sterimol/B2: 3.18258	Sterimol/B3: 4.21864
Sterimol/B4: 4.81976	Sterimol/L: 16.4945

Surface and Volume Properties
Accessible surface: 541.002	Positive charged surface: 421.101	Negative charged surface: 119.901	Volume: 291.625
Hydrophobic surface: 458.802	Hydrophilic surface: 82.2

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00351376
ASINEX-ZINC04546643