MMsINC Database Search


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MMsINC code: MMs00235781

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0618 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.31044	SlogP: 3.9814	Reactive groups: 0

Topological Properties
Globularity: 0.0493222	Sterimol/B1: 2.74992	Sterimol/B2: 3.43572	Sterimol/B3: 4.33156
Sterimol/B4: 7.33061	Sterimol/L: 20.1192

Surface and Volume Properties
Accessible surface: 637.722	Positive charged surface: 418.318	Negative charged surface: 219.404	Volume: 344.875
Hydrophobic surface: 536.442	Hydrophilic surface: 101.28

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