MMsINC Database Search


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MMsINC code: MMs00842482

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)NC(C)c1ccccc1)cccc2

InChI:

InChI=1/C21H23N3O2/c1-15(16-7-3-2-4-8-16)22-20(25)17-11-13-24(14-12-17)21-23-18-9-5-6-10-19(18)26-21/h2-10,15,17H,11-14H2,1H3,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2456 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.12058	SlogP: 4.0171	Reactive groups: 0

Topological Properties
Globularity: 0.0486369	Sterimol/B1: 1.969	Sterimol/B2: 3.28757	Sterimol/B3: 5.54169
Sterimol/B4: 5.85185	Sterimol/L: 20.1033

Surface and Volume Properties
Accessible surface: 636.734	Positive charged surface: 407.742	Negative charged surface: 228.992	Volume: 346.125
Hydrophobic surface: 537.987	Hydrophilic surface: 98.747

Pharmacophoric Properties
Hydrogen bond donors: 1	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.