MMsINC Database Search


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MMsINC code: MMs01252871

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NCC(C)C)CCC

InChI:

InChI=1/C16H21N3O2/c1-4-9-19-16(21)13-8-6-5-7-12(13)14(18-19)15(20)17-10-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1757 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.51776	SlogP: 2.0287	Reactive groups: 0

Topological Properties
Globularity: 0.0529612	Sterimol/B1: 1.98008	Sterimol/B2: 2.53893	Sterimol/B3: 3.88885
Sterimol/B4: 11.105	Sterimol/L: 14.317

Surface and Volume Properties
Accessible surface: 557.359	Positive charged surface: 376.598	Negative charged surface: 180.762	Volume: 288.5
Hydrophobic surface: 418.028	Hydrophilic surface: 139.331

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.