MMsINC Database Search


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MMsINC code: MMs01023177

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C1Nc2cc(ccc2NC1C(C)C)C(=O)N1CCCC1

InChI:

InChI=1/C16H21N3O2/c1-10(2)14-15(20)18-13-9-11(5-6-12(13)17-14)16(21)19-7-3-4-8-19/h5-6,9-10,14,17H,3-4,7-8H2,1-2H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.205 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -2.85554	SlogP: 2.3112	Reactive groups: 0

Topological Properties
Globularity: 0.0872052	Sterimol/B1: 2.3108	Sterimol/B2: 3.2673	Sterimol/B3: 4.53709
Sterimol/B4: 6.8934	Sterimol/L: 14.5701

Surface and Volume Properties
Accessible surface: 515.194	Positive charged surface: 362.439	Negative charged surface: 152.755	Volume: 282.25
Hydrophobic surface: 361.766	Hydrophilic surface: 153.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.