MMsINC Database Search


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MMsINC code: MMs00920606

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O1CCN(CC1)C(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)CC(C)C

InChI:

InChI=1/C21H25N3O3/c1-14(2)12-24-13-16(20(25)23-8-10-27-11-9-23)18-15-6-4-5-7-17(15)22(3)19(18)21(24)26/h4-7,13-14H,8-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1514 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -3.25522	SlogP: 2.849	Reactive groups: 0

Topological Properties
Globularity: 0.141627	Sterimol/B1: 3.82585	Sterimol/B2: 4.57421	Sterimol/B3: 5.19396
Sterimol/B4: 8.81917	Sterimol/L: 14.8014

Surface and Volume Properties
Accessible surface: 614.646	Positive charged surface: 436.8	Negative charged surface: 172.592	Volume: 361.125
Hydrophobic surface: 508.56	Hydrophilic surface: 106.086

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.