MMsINC Database Search


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MMsINC code: MMs00904294

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(CCCNC(=O)c1cc2nc(n(c2cc1)-c1ccc(cc1)CC)C)C

InChI:

InChI=1/C21H25N3O2/c1-4-16-6-9-18(10-7-16)24-15(2)23-19-14-17(8-11-20(19)24)21(25)22-12-5-13-26-3/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4504 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.99442	SlogP: 3.66259	Reactive groups: 0

Topological Properties
Globularity: 0.0219789	Sterimol/B1: 2.24466	Sterimol/B2: 2.89588	Sterimol/B3: 3.98893
Sterimol/B4: 9.73023	Sterimol/L: 20.3077

Surface and Volume Properties
Accessible surface: 674.251	Positive charged surface: 470.88	Negative charged surface: 203.371	Volume: 361.625
Hydrophobic surface: 571.92	Hydrophilic surface: 102.331

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.