MMsINC Database Search


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MMsINC code: MMs01194641

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1)Cn1ccnc1CN(C(=O)CC)c1ccccc1

InChI:

InChI=1/C21H23N3O2/c1-3-21(25)24(18-7-5-4-6-8-18)16-20-22-13-14-23(20)15-17-9-11-19(26-2)12-10-17/h4-14H,3,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.932 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.60634	SlogP: 4.416	Reactive groups: 0

Topological Properties
Globularity: 0.200879	Sterimol/B1: 2.44205	Sterimol/B2: 4.24293	Sterimol/B3: 5.75613
Sterimol/B4: 9.66328	Sterimol/L: 15.9749

Surface and Volume Properties
Accessible surface: 619.858	Positive charged surface: 412.163	Negative charged surface: 207.694	Volume: 355
Hydrophobic surface: 539.739	Hydrophilic surface: 80.119

Pharmacophoric Properties
Hydrogen bond donors: 0	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.