MMsINC Database Search


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MMsINC code: MMs00595205

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C(Cn1c2c(nc1CCNC(=O)CCC)cccc2)c1ccccc1

InChI:

InChI=1/C21H23N3O2/c1-2-8-21(26)22-14-13-20-23-17-11-6-7-12-18(17)24(20)15-19(25)16-9-4-3-5-10-16/h3-7,9-12H,2,8,13-15H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7505 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.56161	SlogP: 3.64437	Reactive groups: 0

Topological Properties
Globularity: 0.0821179	Sterimol/B1: 3.44753	Sterimol/B2: 3.77214	Sterimol/B3: 5.04684
Sterimol/B4: 8.82152	Sterimol/L: 17.4414

Surface and Volume Properties
Accessible surface: 649.187	Positive charged surface: 407.134	Negative charged surface: 242.054	Volume: 354.375
Hydrophobic surface: 538.328	Hydrophilic surface: 110.859

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.