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MMsINC code: MMs01871939

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O(C)c1c2N(C)C(=O)C(=Cc2ccc1)CN1CCNCC1

InChI:

InChI=1/C16H21N3O2/c1-18-15-12(4-3-5-14(15)21-2)10-13(16(18)20)11-19-8-6-17-7-9-19/h3-5,10,17H,6-9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9434 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -1.98284	SlogP: 0.9602	Reactive groups: 0

Topological Properties
Globularity: 0.0906817	Sterimol/B1: 2.34772	Sterimol/B2: 3.68181	Sterimol/B3: 3.74343
Sterimol/B4: 7.35958	Sterimol/L: 15.1429

Surface and Volume Properties
Accessible surface: 519.977	Positive charged surface: 433.45	Negative charged surface: 86.5267	Volume: 285.5
Hydrophobic surface: 450.012	Hydrophilic surface: 69.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01871940
IBS-ZINC03882771