MMsINC Database Search


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MMsINC code: MMs01184490

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1C)C(C)C)C

InChI:

InChI=1/C17H23N3O/c1-13(2)20(15(4)21)12-17-18-9-10-19(17)11-16-8-6-5-7-14(16)3/h5-10,13H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3511 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -2.65867	SlogP: 3.52952	Reactive groups: 0

Topological Properties
Globularity: 0.214155	Sterimol/B1: 3.39105	Sterimol/B2: 4.61448	Sterimol/B3: 5.41837
Sterimol/B4: 5.89255	Sterimol/L: 13.2071

Surface and Volume Properties
Accessible surface: 515.26	Positive charged surface: 339.928	Negative charged surface: 175.331	Volume: 302.375
Hydrophobic surface: 427.988	Hydrophilic surface: 87.272

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.