MMsINC Database Search


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MMsINC code: MMs00915175

Type: Neutral
Formula: C₂₁H₂₇N₃O

SMILES:

O(C)c1ccc(cc1)CNc1nc2c(n1CCCCCC)cccc2

InChI:

InChI=1/C21H27N3O/c1-3-4-5-8-15-24-20-10-7-6-9-19(20)23-21(24)22-16-17-11-13-18(25-2)14-12-17/h6-7,9-14H,3-5,8,15-16H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1055 kcal/mol

Physical Properties
Molecular Weight: 337.467 g/mol	logS: -5.98971	SlogP: 5.7701	Reactive groups: 0

Topological Properties
Globularity: 0.0737427	Sterimol/B1: 2.46387	Sterimol/B2: 3.21764	Sterimol/B3: 4.11016
Sterimol/B4: 12.6965	Sterimol/L: 16.8213

Surface and Volume Properties
Accessible surface: 680.335	Positive charged surface: 482.526	Negative charged surface: 197.81	Volume: 361.125
Hydrophobic surface: 606.98	Hydrophilic surface: 73.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.