MMsINC Database Search


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MMsINC code: MMs01252761

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC(CC)CC)CC

InChI:

InChI=1/C16H21N3O2/c1-4-11(5-2)17-15(20)14-12-9-7-8-10-13(12)16(21)19(6-3)18-14/h7-11H,4-6H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2035 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.6432	SlogP: 2.1712	Reactive groups: 0

Topological Properties
Globularity: 0.118297	Sterimol/B1: 2.38907	Sterimol/B2: 3.61376	Sterimol/B3: 5.39986
Sterimol/B4: 8.44592	Sterimol/L: 13.1931

Surface and Volume Properties
Accessible surface: 542.534	Positive charged surface: 368.482	Negative charged surface: 174.052	Volume: 289
Hydrophobic surface: 420.466	Hydrophilic surface: 122.068

Pharmacophoric Properties
Hydrogen bond donors: 1	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.